1-[(2,2,2-trifluoroethoxy)carbonyl]piperidine-4-carboxylic acid

• ChemBase ID: 252301
• Molecular Formular: C9H12F3NO4
• Molecular Mass: 255.1910896
• Monoisotopic Mass: 255.07184253
• SMILES: C(=O)(N1CCC(C(=O)O)CC1)OCC(F)(F)F
• Canonical SMILES: O=C(N1CCC(CC1)C(=O)O)OCC(F)(F)F
• InChI: InChI=1S/C9H12F3NO4/c10-9(11,12)5-17-8(16)13-3-1-6(2-4-13)7(14)15/h6H,1-5H2,(H,14,15)
• InChIKey: NXSVNQYUXZRHAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,2,2-trifluoroethoxy)carbonyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[(2,2,2-trifluoroethoxy)carbonyl]piperidine-4-carboxylic acid
• Synonyms: 1-[(2,2,2-trifluoroethoxy)carbonyl]piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD08444270
• PubChem SID: 164308211
• PubChem CID: 16227155

CALCULATED PROPERTIES

• Acid pKa: 4.069749
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.37808123
• LogD (pH = 7.4): -2.0531464
• Log P: 1.0645618
• Molar Refractivity: 49.7149 cm^3
• Polarizability: 18.826698 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.402

Product Information

• Purity: 95%