1-methyl-6-oxo-2-[4-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid

• ChemBase ID: 275621
• Molecular Formular: C14H14F3NO3
• Molecular Mass: 301.2610696
• Monoisotopic Mass: 301.09257797
• SMILES: N1(C(C(C(=O)O)CCC1=O)c1ccc(C(F)(F)F)cc1)C
• Canonical SMILES: OC(=O)C1CCC(=O)N(C1c1ccc(cc1)C(F)(F)F)C
• InChI: InChI=1S/C14H14F3NO3/c1-18-11(19)7-6-10(13(20)21)12(18)8-2-4-9(5-3-8)14(15,16)17/h2-5,10,12H,6-7H2,1H3,(H,20,21)
• InChIKey: FPUNJBIWQDUYRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-6-oxo-2-[4-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-methyl-6-oxo-2-[4-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid
• Synonyms: 1-methyl-6-oxo-2-[4-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD07377693
• PubChem SID: 164331531
• PubChem CID: 54593782

CALCULATED PROPERTIES

• Acid pKa: 4.200906
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.81154436
• LogD (pH = 7.4): -0.9034663
• Log P: 2.1293762
• Molar Refractivity: 68.098 cm^3
• Polarizability: 25.482018 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188 - 190°C
• Hydrophobicity(logP): 1.99

Product Information

• Purity: 95%