4-(trifluoroacetamido)butanoic acid

• ChemBase ID: 290005
• Molecular Formular: C6H8F3NO3
• Molecular Mass: 199.1278296
• Monoisotopic Mass: 199.04562778
• SMILES: O=C(O)CCCNC(=O)C(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)NCCCC(=O)O
• InChI: InChI=1S/C6H8F3NO3/c7-6(8,9)5(13)10-3-1-2-4(11)12/h1-3H2,(H,10,13)(H,11,12)
• InChIKey: KTYYDHOWWCVUQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(trifluoroacetamido)butanoic acid
• IUPAC Traditional name: 4-(trifluoroacetamido)butanoic acid
• Synonyms: 4-(2,2,2-Trifluoroacetamido)butanoic acid

Database IDs

• CAS Number: 50632-83-2
• PubChem SID: 180675536
• PubChem CID: 303592

CALCULATED PROPERTIES

• Acid pKa: 3.823714
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4339124
• LogD (pH = 7.4): -3.6892228
• Log P: 0.32937363
• Molar Refractivity: 35.9118 cm^3
• Polarizability: 13.419369 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%