[(3R,4S)-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanol

• ChemBase ID: 799954
• Molecular Formular: C11H13F2NO
• Molecular Mass: 213.2238264
• Monoisotopic Mass: 213.09652048
• SMILES: C(O)[C@H]1CNC[C@@H]1c1c(cc(cc1)F)F
• Canonical SMILES: OC[C@H]1CNC[C@@H]1c1ccc(cc1F)F
• InChI: InChI=1S/C11H13F2NO/c12-8-1-2-9(11(13)3-8)10-5-14-4-7(10)6-15/h1-3,7,10,14-15H,4-6H2/t7-,10+/m1/s1
• InChIKey: RPOGWKVCVIFOII-XCBNKYQSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4S)-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4S)-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanol
• Synonyms: ((3R,4S)-4-(2,4-difluorophenyl)pyrrolidin-3-yl)methanol

Database IDs

• CAS Number: 1260587-90-3

CALCULATED PROPERTIES

• Acid pKa: 15.40957
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.2642376
• LogD (pH = 7.4): -1.7973651
• Log P: 0.9669506
• Molar Refractivity: 53.5353 cm^3
• Polarizability: 20.266914 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: >97%ee