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

• ChemBase ID: 5756
• Molecular Formular: C9H10F3NO
• Molecular Mass: 205.1770096
• Monoisotopic Mass: 205.07144861
• SMILES: FC(F)(F)c1cc(ccc1)[C@@H](O)CN
• Canonical SMILES: NC[C@@H](c1cccc(c1)C(F)(F)F)O
• InChI: 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
• InChIKey: RRBRWAPWPGAJMA-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-2-amino-1-[3-(trifluoromethyl)phenyl]ethan-1-ol
• IUPAC Traditional name: (1R)-2-amino-1-[3-(trifluoromethyl)phenyl]ethanol
• Synonyms: (1R)-2-amino-1-[3-(trifluoromethyl)phenyl]ethanol

Database IDs

• PubChem SID: 160969183; 99444600
• PubChem CID: 36688409

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.045517
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.5840265
• LogD (pH = 7.4): -0.34899533
• Log P: 1.3465278
• Molar Refractivity: 46.4676 cm^3
• Polarizability: 17.301903 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.06
• LOG S: -1.42
• Solubility (Water): 7.80e+00 g/l

DETAILS

DrugBank - DB08129

Drug information: experimental