5-(3,4-difluorophenyl)pyrrolidin-3-ol hydrochloride

• ChemBase ID: 244273
• Molecular Formular: C10H12ClF2NO
• Molecular Mass: 235.6581864
• Monoisotopic Mass: 235.05754813
• SMILES: N1C(c2cc(c(cc2)F)F)CC(C1)O.Cl
• Canonical SMILES: OC1CNC(C1)c1ccc(c(c1)F)F.Cl
• InChI: InChI=1S/C10H11F2NO.ClH/c11-8-2-1-6(3-9(8)12)10-4-7(14)5-13-10;/h1-3,7,10,13-14H,4-5H2;1H
• InChIKey: PFZOKPFCEFRZMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22628493
• PubChem SID: 164300183
• PubChem CID: 71757468

CALCULATED PROPERTIES

• Acid pKa: 14.8345175
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.041875
• LogD (pH = 7.4): -0.9675674
• Log P: 1.1348654
• Molar Refractivity: 48.2679 cm^3
• Polarizability: 18.51234 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.847

Product Information

• Purity: 95%