3D structure for (1R)-2-amino-1-[3-(trifluoromethyl)phenyl]ethanol (DB08129)

36688409
  -OEChem-10051721153D

24 24  0     1  0  0  0  0  0999 V2000
    3.5595   -0.2668    0.2814 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7755    0.8086   -1.4382 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5535    1.6418    0.5519 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3787   -0.6636   -1.1400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2859    2.1504    1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4806    0.3369   -0.6414 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2059   -0.3171   -0.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1514    1.0959    0.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0053    0.3585   -0.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1972   -0.2532    0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2254   -1.6043    0.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1779   -1.5405    0.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0335   -2.2159    0.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4924    0.4691   -0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2918    1.0224   -1.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4241    0.4049    1.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0894    1.5397    0.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0268    1.3608   -0.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1563   -2.1472    0.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0948   -2.0344    0.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0487   -3.2170    1.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1954   -0.2115   -1.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4819    1.7371    1.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7896    2.6686    1.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  5  8  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  2  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08129

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/RRBRWAPWPGAJMA-QMMMGPOBSA-N/SDF?record_type=3d

> <SMILES>
[H][C@](O)(CN)C1=CC=CC(=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C9H10F3NO/c10-9(11,12)7-3-1-2-6(4-7)8(14)5-13/h1-4,8,14H,5,13H2/t8-/m0/s1

> <INCHI_KEY>
RRBRWAPWPGAJMA-QMMMGPOBSA-N

> <FORMULA>
C9H10F3NO

> <MOLECULAR_WEIGHT>
205.177

> <EXACT_MASS>
205.071448562

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9922441062524354

> <JCHEM_AVERAGE_POLARIZABILITY>
17.626595461632334

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R)-2-amino-1-[3-(trifluoromethyl)phenyl]ethan-1-ol

> <ALOGPS_LOGP>
1.06

> <JCHEM_LOGP>
1.3465277916666667

> <ALOGPS_LOGS>
-1.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.04551654108693

> <JCHEM_PKA_STRONGEST_BASIC>
9.10699175955472

> <JCHEM_POLAR_SURFACE_AREA>
46.25

> <JCHEM_REFRACTIVITY>
46.4676

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.80e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for (1R)-2-amino-1-[3-(trifluoromethyl)phenyl]ethanol (DB08129)

Structure for (1R)-2-amino-1-[3-(trifluoromethyl)phenyl]ethanol (DB08129)