(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethan-1-ol

• ChemBase ID: 93285
• Molecular Formular: C10H8F6O
• Molecular Mass: 258.1603392
• Monoisotopic Mass: 258.0479342
• SMILES: FC(c1cc(cc(c1)[C@H](C)O)C(F)(F)F)(F)F
• Canonical SMILES: C[C@@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)O
• InChI: InChI=1S/C10H8F6O/c1-5(17)6-2-7(9(11,12)13)4-8(3-6)10(14,15)16/h2-5,17H,1H3/t5-/m0/s1
• InChIKey: MMSCIQKQJVBPIR-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethan-1-ol
• IUPAC Traditional name: (1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethanol
• Synonyms: (αS)-α-Methyl-3,5-bis(trifluoromethyl)benzenemethanol; (1S)-1-[3,5-Bis(trifluoromethyl)phenyl]ethanol; (S)-3,5-Bis(trifluoromethyl) Phenethyl Alcohol; (S)-3',5'-Bis(trifluoromethyl)-1-phenethanol; (1S)-(-)-1-[3,5-Bis(trifluoromethyl)phenyl]ethan-1-ol; (S)-1-(3,5-Bis(trifluoromethyl)phenyl)ethanol

Database IDs

• CAS Number: 225920-05-8
• MDL Number: MFCD03093011
• PubChem SID: 162079970
• PubChem CID: 9816575

CALCULATED PROPERTIES

• Acid pKa: 14.624308
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.378168
• LogD (pH = 7.4): 3.378168
• Log P: 3.378168
• Molar Refractivity: 49.2401 cm^3
• Polarizability: 17.407524 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 97%

DETAILS

Toronto Research Chemicals - B588630

Aprepitant intermediate.

REFERENCES

• Shue, H., et al.: Bioorg. Med. Chem. Lett., 16, 1065 (2006)
• Jiang, J., et al.: J. Med. Chem., 52, 3039 (2006)