1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylic acid

• ChemBase ID: 253086
• Molecular Formular: C14H14F3NO3
• Molecular Mass: 301.2610696
• Monoisotopic Mass: 301.09257797
• SMILES: C(=O)(N1CCC(C(=O)O)CC1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C(c1ccc(cc1)C(F)(F)F)N1CCC(CC1)C(=O)O
• InChI: InChI=1S/C14H14F3NO3/c15-14(16,17)11-3-1-9(2-4-11)12(19)18-7-5-10(6-8-18)13(20)21/h1-4,10H,5-8H2,(H,20,21)
• InChIKey: KWFBUWDESLAMET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylic acid
• Synonyms: 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD08525736
• PubChem SID: 164308996
• PubChem CID: 16227609

CALCULATED PROPERTIES

• LogD (pH = 7.4): -0.9755356
• Log P: 2.2221973
• Molar Refractivity: 69.2854 cm^3
• Polarizability: 25.29108 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.9302337
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6455854

PROPERTIES

Physical Property

• Melting Point: 162 - 164°C
• Hydrophobicity(logP): 1.298

Product Information

• Purity: 95%