5-(4-fluorophenyl)pyrrolidin-3-ol hydrochloride

• ChemBase ID: 243736
• Molecular Formular: C10H13ClFNO
• Molecular Mass: 217.6677232
• Monoisotopic Mass: 217.06696994
• SMILES: N1C(CC(C1)O)c1ccc(cc1)F.Cl
• Canonical SMILES: OC1CNC(C1)c1ccc(cc1)F.Cl
• InChI: InChI=1S/C10H12FNO.ClH/c11-8-3-1-7(2-4-8)10-5-9(13)6-12-10;/h1-4,9-10,12-13H,5-6H2;1H
• InChIKey: TVCVIKMYBMTCTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-fluorophenyl)pyrrolidin-3-ol hydrochloride
• IUPAC Traditional name: 5-(4-fluorophenyl)pyrrolidin-3-ol hydrochloride
• Synonyms: 5-(4-fluorophenyl)pyrrolidin-3-ol hydrochloride

Database IDs

• MDL Number: MFCD22578742
• PubChem SID: 164299646
• PubChem CID: 71757334

CALCULATED PROPERTIES

• Acid pKa: 14.8345785
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.2118115
• LogD (pH = 7.4): -1.3337809
• Log P: 0.9921635
• Molar Refractivity: 48.0515 cm^3
• Polarizability: 18.769478 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.774

Product Information

• Purity: 95%