1-[(4-fluoro-3-methylphenyl)methyl]piperidine-3-carboxylic acid hydrochloride

• ChemBase ID: 15698
• Molecular Formular: C14H19ClFNO2
• Molecular Mass: 287.7575632
• Monoisotopic Mass: 287.10883475
• SMILES: Cl.c1(c(cc(cc1)CN1CC(CCC1)C(=O)O)C)F
• Canonical SMILES: OC(=O)C1CCCN(C1)Cc1ccc(c(c1)C)F.Cl
• InChI: InChI=1S/C14H18FNO2.ClH/c1-10-7-11(4-5-13(10)15)8-16-6-2-3-12(9-16)14(17)18;/h4-5,7,12H,2-3,6,8-9H2,1H3,(H,17,18);1H
• InChIKey: IRFURWFDDBHHPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-fluoro-3-methylphenyl)methyl]piperidine-3-carboxylic acid hydrochloride
• IUPAC Traditional name: 1-[(4-fluoro-3-methylphenyl)methyl]piperidine-3-carboxylic acid hydrochloride
• Synonyms: 1-(4-Fluoro-3-methylbenzyl)piperidine-3-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD06800747
• PubChem SID: 160979005
• PubChem CID: 45075015

CALCULATED PROPERTIES

• Acid pKa: 3.5500093
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.0697411
• LogD (pH = 7.4): 0.060284037
• Log P: 0.07211255
• Molar Refractivity: 68.0862 cm^3
• Polarizability: 25.965044 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false