[(3S,4R)-4-(2,5-difluorophenyl)pyrrolidin-3-yl]methanol

• ChemBase ID: 306403
• Molecular Formular: C11H13F2NO
• Molecular Mass: 213.2238264
• Monoisotopic Mass: 213.09652048
• SMILES: c1([C@H]2[C@@H](CNC2)CO)c(ccc(c1)F)F
• Canonical SMILES: OC[C@@H]1CNC[C@H]1c1cc(F)ccc1F
• InChI: InChI=1S/C11H13F2NO/c12-8-1-2-11(13)9(3-8)10-5-14-4-7(10)6-15/h1-3,7,10,14-15H,4-6H2/t7-,10+/m0/s1
• InChIKey: VWUALDZGFPMIST-OIBJUYFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3S,4R)-4-(2,5-difluorophenyl)pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3S,4R)-4-(2,5-difluorophenyl)pyrrolidin-3-yl]methanol
• Synonyms: rac-[(3S,4R)-4-(2,5-difluorophenyl)pyrrolidin-3-yl]methanol

Database IDs

• MDL Number: MFCD12197639

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.2627933
• LogD (pH = 7.4): -1.7599009
• Log P: 0.9669506
• Molar Refractivity: 53.5353 cm^3
• Polarizability: 20.267706 Å^3
• Polar Surface Area: 32.26 Å^2