(2S,5S)-5-(trifluoromethyl)piperidine-2-carboxylic acid

• ChemBase ID: 281932
• Molecular Formular: C7H10F3NO2
• Molecular Mass: 197.1550096
• Monoisotopic Mass: 197.06636323
• SMILES: C([C@@H]1CN[C@H](C(=O)O)CC1)(F)(F)F
• Canonical SMILES: OC(=O)[C@@H]1CC[C@@H](CN1)C(F)(F)F
• InChI: InChI=1S/C7H10F3NO2/c8-7(9,10)4-1-2-5(6(12)13)11-3-4/h4-5,11H,1-3H2,(H,12,13)/t4-,5-/m0/s1
• InChIKey: DTADYUNLPAHUAE-WHFBIAKZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,5S)-5-(trifluoromethyl)piperidine-2-carboxylic acid
• IUPAC Traditional name: (2S,5S)-5-(trifluoromethyl)piperidine-2-carboxylic acid
• Synonyms: cis-5-(trifluoromethyl)piperidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD16547754
• PubChem SID: 180667463
• PubChem CID: 47003590

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.741584
• LogD (pH = 7.4): -1.7453579
• Log P: -1.7416166
• Molar Refractivity: 37.9178 cm^3
• Polarizability: 14.583456 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 1.4407125

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.561

Product Information

• Purity: 95%