[(3R,4S)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methanol

• ChemBase ID: 800085
• Molecular Formular: C12H14F3NO
• Molecular Mass: 245.2408696
• Monoisotopic Mass: 245.10274873
• SMILES: C(O)[C@H]1CNC[C@@H]1c1cc(ccc1)C(F)(F)F
• Canonical SMILES: OC[C@H]1CNC[C@@H]1c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C12H14F3NO/c13-12(14,15)10-3-1-2-8(4-10)11-6-16-5-9(11)7-17/h1-4,9,11,16-17H,5-7H2/t9-,11-/m1/s1
• InChIKey: OKFJQQIJJSHMHX-MWLCHTKSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4S)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4S)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methanol
• Synonyms: ((3R,4S)-4-(3-(trifluoromethyl)phenyl)pyrrolidin-3-yl)methanol

Database IDs

• CAS Number: 1260617-26-2

CALCULATED PROPERTIES

• Acid pKa: 15.409717
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.675722
• LogD (pH = 7.4): -1.3262209
• Log P: 1.5593952
• Molar Refractivity: 59.0762 cm^3
• Polarizability: 21.962456 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: >97%ee