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

• ChemBase ID: 37512
• Molecular Formular: C11H15ClFNO
• Molecular Mass: 231.6943032
• Monoisotopic Mass: 231.08262001
• SMILES: C1[C@H]([C@@H](CN1)CO)c1c(cccc1)F.Cl
• Canonical SMILES: OC[C@@H]1CNC[C@H]1c1ccccc1F.Cl
• InChI: InChI=1S/C11H14FNO.ClH/c12-11-4-2-1-3-9(11)10-6-13-5-8(10)7-14;/h1-4,8,10,13-14H,5-7H2;1H/t8-,10+;/m0./s1
• InChIKey: BTPUGHCOEZKEFV-KXNXZCPBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12028181
• PubChem SID: 161000819
• PubChem CID: 46736997

CALCULATED PROPERTIES

• Acid pKa: 15.40957
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.407908
• LogD (pH = 7.4): -1.9670513
• Log P: 0.8242487
• Molar Refractivity: 53.3189 cm^3
• Polarizability: 20.533636 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false