2-(trifluoromethyl)piperidine-3-carboxylic acid

• ChemBase ID: 281937
• Molecular Formular: C7H10F3NO2
• Molecular Mass: 197.1550096
• Monoisotopic Mass: 197.06636323
• SMILES: C1(C(C(F)(F)F)NCCC1)C(=O)O
• Canonical SMILES: OC(=O)C1CCCNC1C(F)(F)F
• InChI: InChI=1S/C7H10F3NO2/c8-7(9,10)5-4(6(12)13)2-1-3-11-5/h4-5,11H,1-3H2,(H,12,13)
• InChIKey: PJTBXNNDKSJVTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trifluoromethyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 2-(trifluoromethyl)piperidine-3-carboxylic acid
• Synonyms: 2-(trifluoromethyl)piperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD16547757
• PubChem SID: 180667468
• PubChem CID: 47003594

CALCULATED PROPERTIES

• Acid pKa: 3.127426
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9513831
• LogD (pH = 7.4): -2.2328804
• Log P: -0.69072133
• Molar Refractivity: 38.0416 cm^3
• Polarizability: 14.583817 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.156

Product Information

• Purity: 95%