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

• ChemBase ID: 306428
• Molecular Formular: C11H13ClFNO
• Molecular Mass: 229.6784232
• Monoisotopic Mass: 229.06696994
• SMILES: c1(c(cc(cc1)Cl)F)[C@H]1[C@@H](CNC1)CO
• Canonical SMILES: OC[C@@H]1CNC[C@H]1c1ccc(cc1F)Cl
• InChI: InChI=1S/C11H13ClFNO/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+/m0/s1
• InChIKey: QDJOTQAOTNWMDE-OIBJUYFYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12197640

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.8030452
• LogD (pH = 7.4): -1.3401017
• Log P: 1.4282933
• Molar Refractivity: 58.1237 cm^3
• Polarizability: 22.444582 Å^3
• Polar Surface Area: 32.26 Å^2