2-acetamido-4,4,4-trifluorobutanoic acid

• ChemBase ID: 291217
• Molecular Formular: C6H8F3NO3
• Molecular Mass: 199.1278296
• Monoisotopic Mass: 199.04562778
• SMILES: O=C(O)C(NC(=O)C)CC(F)(F)F
• Canonical SMILES: OC(=O)C(CC(F)(F)F)NC(=O)C
• InChI: InChI=1S/C6H8F3NO3/c1-3(11)10-4(5(12)13)2-6(7,8)9/h4H,2H2,1H3,(H,10,11)(H,12,13)
• InChIKey: BCCRZHTXNJUSFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetamido-4,4,4-trifluorobutanoic acid
• IUPAC Traditional name: 2-acetamido-4,4,4-trifluorobutanoic acid
• Synonyms: 2-Acetamido-4,4,4-trifluorobutanoic acid

Database IDs

• CAS Number: 120097-65-6
• MDL Number: MFCD19661012
• PubChem SID: 180676748
• PubChem CID: 14132853

CALCULATED PROPERTIES

• Acid pKa: 3.3783593
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.1446679
• LogD (pH = 7.4): -3.488226
• Log P: -0.03424946
• Molar Refractivity: 35.0944 cm^3
• Polarizability: 13.417353 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%