(2S,4R)-4-(trifluoromethyl)piperidine-2-carboxylic acid

• ChemBase ID: 281931
• Molecular Formular: C7H10F3NO2
• Molecular Mass: 197.1550096
• Monoisotopic Mass: 197.06636323
• SMILES: C([C@H]1C[C@@H](C(=O)O)NCC1)(F)(F)F
• Canonical SMILES: OC(=O)[C@H]1NCC[C@H](C1)C(F)(F)F
• InChI: InChI=1S/C7H10F3NO2/c8-7(9,10)4-1-2-11-5(3-4)6(12)13/h4-5,11H,1-3H2,(H,12,13)/t4-,5+/m1/s1
• InChIKey: KPHYTPGXIQKXLP-UHNVWZDZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-(trifluoromethyl)piperidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4R)-4-(trifluoromethyl)piperidine-2-carboxylic acid
• Synonyms: cis-4-(trifluoromethyl)piperidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD16547753
• PubChem SID: 180667462
• PubChem CID: 47003589

CALCULATED PROPERTIES

• Acid pKa: 1.3930147
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5597464
• LogD (pH = 7.4): -1.5601546
• Log P: -1.5597391
• Molar Refractivity: 38.0718 cm^3
• Polarizability: 14.583443 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.561

Product Information

• Purity: 95%