
 CHEMBL1956257

 50 51  0  0  0  0  0  0  0  0999 V2000
    2.2879   -0.6162    1.3691 C   0  0  0  0  0
    2.6386   -0.2215   -0.0708 C   0  0  0  0  0
    1.6584   -0.8545   -1.0581 C   0  0  0  0  0
    2.9072    1.2867   -0.1542 C   0  0  0  0  0
    1.9450    2.3165   -0.3336 C   0  0  0  0  0
    2.3539    3.6778   -0.1973 C   0  0  0  0  0
    3.7211    3.9687    0.0262 C   0  0  0  0  0
    4.7043    2.9788    0.1392 C   0  0  0  0  0
    4.2625    1.6531    0.0571 C   0  0  0  0  0
    6.1965    3.3291    0.2878 C   0  0  0  0  0
    6.4285    4.6552    1.0480 C   0  0  0  0  0
    6.9972    2.2459    1.0494 C   0  0  0  0  0
    6.7923    3.4671   -1.1277 C   0  0  0  0  0
    1.4174    4.8279   -0.2844 C   0  0  0  0  0
    0.2698    4.9058    0.5277 C   0  0  0  0  0
   -0.6519    5.9597    0.4008 C   0  0  0  0  0
   -0.3816    6.9921   -0.5078 C   0  0  0  0  0
    0.7716    6.9585   -1.2886 C   0  0  0  0  0
    1.6522    5.8802   -1.1858 C   0  0  0  0  0
   -1.9371    5.9744    1.1921 C   0  0  0  0  0
   -2.0618    7.0822    1.9715 F   0  0  0  0  0
   -3.0366    5.9638    0.3838 F   0  0  0  0  0
   -2.0849    4.9091    2.0252 F   0  0  0  0  0
    0.5099    2.0100   -0.6981 C   0  0  0  0  0
   -0.1956    1.5357    0.4364 O   0  0  0  0  0
    3.0769   -0.3089    2.0648 H   0  0  0  0  0
    2.1744   -1.7018    1.4577 H   0  0  0  0  0
    1.3558   -0.1521    1.7028 H   0  0  0  0  0
    3.5918   -0.7211   -0.3028 H   0  0  0  0  0
    0.6165   -0.7035   -0.7656 H   0  0  0  0  0
    1.8080   -1.9401   -1.0864 H   0  0  0  0  0
    1.8115   -0.4764   -2.0728 H   0  0  0  0  0
    4.0058    5.0155    0.1062 H   0  0  0  0  0
    4.9886    0.8491    0.1621 H   0  0  0  0  0
    6.0527    5.5231    0.4952 H   0  0  0  0  0
    7.4984    4.8362    1.2101 H   0  0  0  0  0
    5.9416    4.6402    2.0296 H   0  0  0  0  0
    7.0496    1.3017    0.4964 H   0  0  0  0  0
    6.5547    2.0422    2.0307 H   0  0  0  0  0
    8.0347    2.5621    1.2115 H   0  0  0  0  0
    6.6914    2.5357   -1.6976 H   0  0  0  0  0
    7.8591    3.7164   -1.0871 H   0  0  0  0  0
    6.2891    4.2560   -1.6996 H   0  0  0  0  0
    0.0765    4.1124    1.2515 H   0  0  0  0  0
   -1.0764    7.8241   -0.6151 H   0  0  0  0  0
    0.9791    7.7622   -1.9897 H   0  0  0  0  0
    2.5325    5.8616   -1.8271 H   0  0  0  0  0
    0.4592    1.2867   -1.5125 H   0  0  0  0  0
   -0.0220    2.8781   -1.0977 H   0  0  0  0  0
   -1.1004    1.3413    0.1417 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4  9  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 24  1  0  0  0
  6  7  2  0  0  0
  6 14  1  0  0  0
  7  8  1  0  0  0
  7 33  1  0  0  0
  8  9  2  0  0  0
  8 10  1  0  0  0
  9 34  1  0  0  0
 10 13  1  0  0  0
 10 12  1  0  0  0
 10 11  1  0  0  0
 11 35  1  0  0  0
 11 36  1  0  0  0
 11 37  1  0  0  0
 12 38  1  0  0  0
 12 39  1  0  0  0
 12 40  1  0  0  0
 13 41  1  0  0  0
 13 42  1  0  0  0
 13 43  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 44  1  0  0  0
 16 17  2  0  0  0
 16 20  1  0  0  0
 17 18  1  0  0  0
 17 45  1  0  0  0
 18 19  2  0  0  0
 18 46  1  0  0  0
 19 47  1  0  0  0
 20 23  1  0  0  0
 20 22  1  0  0  0
 20 21  1  0  0  0
 24 25  1  0  0  0
 24 48  1  0  0  0
 24 49  1  0  0  0
 25 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1956257

>  <PubChem CID>
57400887

>  <Formula>
C21H25F3O

>  <Molecular Weight>
350.425000

>  <IUPAC Name>
[4-tert-butyl-2-propan-2-yl-6-[3-(trifluoromethyl)phenyl]phenyl]methanol

>  <XlogP>
6.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)C1=C(C(=CC(=C1)C(C)(C)C)C2=CC(=CC=C2)C(F)(F)F)CO

>  <Isomeric SMILES>
CC(C)C1=C(C(=CC(=C1)C(C)(C)C)C2=CC(=CC=C2)C(F)(F)F)CO

>  <InChI Std. ID>
InChI=1S/C21H25F3O/c1-13(2)17-10-16(20(3,4)5)11-18(19(17)12-25)14-7-6-8-15(9-14)21(22,23)24/h6-11,13,25H,12H2,1-5H3

>  <InChI Key>
GTBYBLWEOQHEDF-UHFFFAOYSA-N

