5-[4-(trifluoromethyl)phenyl]pyrrolidin-3-ol hydrochloride

• ChemBase ID: 243173
• Molecular Formular: C11H13ClF3NO
• Molecular Mass: 267.6752296
• Monoisotopic Mass: 267.06377638
• SMILES: C(c1ccc(C2NCC(C2)O)cc1)(F)(F)F.Cl
• Canonical SMILES: OC1CNC(C1)c1ccc(cc1)C(F)(F)F.Cl
• InChI: InChI=1S/C11H12F3NO.ClH/c12-11(13,14)8-3-1-7(2-4-8)10-5-9(16)6-15-10;/h1-4,9-10,15-16H,5-6H2;1H
• InChIKey: VBICUPWBVAIBQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(trifluoromethyl)phenyl]pyrrolidin-3-ol hydrochloride
• IUPAC Traditional name: 5-[4-(trifluoromethyl)phenyl]pyrrolidin-3-ol hydrochloride
• Synonyms: 5-[4-(trifluoromethyl)phenyl]pyrrolidin-3-ol hydrochloride

Database IDs

• MDL Number: MFCD22578609
• PubChem SID: 164299083
• PubChem CID: 71757188

CALCULATED PROPERTIES

• Acid pKa: 14.8346
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.4816725
• LogD (pH = 7.4): -0.65398914
• Log P: 1.7273101
• Molar Refractivity: 53.8088 cm^3
• Polarizability: 20.220703 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 1.514

Product Information

• Purity: 95%