1-(trifluoroacetyl)piperidine-4-carboxylic acid

• ChemBase ID: 33173
• Molecular Formular: C8H10F3NO3
• Molecular Mass: 225.1651096
• Monoisotopic Mass: 225.06127785
• SMILES: C(=O)(C(F)(F)F)N1CCC(C(=O)O)CC1
• Canonical SMILES: O=C(C(F)(F)F)N1CCC(CC1)C(=O)O
• InChI: InChI=1S/C8H10F3NO3/c9-8(10,11)7(15)12-3-1-5(2-4-12)6(13)14/h5H,1-4H2,(H,13,14)
• InChIKey: USCGUOIGFONADD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(trifluoroacetyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(trifluoroacetyl)piperidine-4-carboxylic acid
• Synonyms: 1-(Trifluoroacetyl)piperidine-4-carboxylic acid; 1-(trifluoroacetyl)-4-piperidinecarboxylic acid; 1-(2,2,2-TRIFLUOROACETYL)-4-PIPERIDINECARBOXYLIC ACID

Database IDs

• CAS Number: 126501-70-0
• MDL Number: MFCD03840837
• PubChem SID: 160996480
• PubChem CID: 4552138

CALCULATED PROPERTIES

• Acid pKa: 3.96324
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.92230195
• LogD (pH = 7.4): -2.5572705
• Log P: 0.6225031
• Molar Refractivity: 43.6514 cm^3
• Polarizability: 16.25927 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%