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

• ChemBase ID: 37510
• Molecular Formular: C11H14Cl2FNO
• Molecular Mass: 266.1393632
• Monoisotopic Mass: 265.04364765
• SMILES: C1[C@H]([C@@H](CN1)CO)c1c(cc(cc1)Cl)F.Cl
• Canonical SMILES: OC[C@@H]1CNC[C@H]1c1ccc(cc1F)Cl.Cl
• InChI: InChI=1S/C11H13ClFNO.ClH/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;1H/t7-,10+;/m0./s1
• InChIKey: JDOAESPIZHAEGR-XQRIHRDZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12028179
• PubChem SID: 161000817
• PubChem CID: 46736995

CALCULATED PROPERTIES

• Acid pKa: 15.40957
• 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
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false