3,3,3-trifluoropropanamide

• ChemBase ID: 180108
• Molecular Formular: C3H4F3NO
• Molecular Mass: 127.0651696
• Monoisotopic Mass: 127.02449841
• SMILES: C(=O)(CC(F)(F)F)N
• Canonical SMILES: NC(=O)CC(F)(F)F
• InChI: InChI=1S/C3H4F3NO/c4-3(5,6)1-2(7)8/h1H2,(H2,7,8)
• InChIKey: MZBSJLAGBUNNLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,3-trifluoropropanamide
• IUPAC Traditional name: 3,3,3-trifluoropropanamide
• Synonyms: 2-(Trifluoromethyl)acetamide; 3,3,3-trifluoropropanamide

Database IDs

• CAS Number: 460-75-3
• MDL Number: MFCD11646085
• PubChem SID: 164236018
• PubChem CID: 21615038

CALCULATED PROPERTIES

• Acid pKa: 10.533941
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.034675915
• LogD (pH = 7.4): 0.034778003
• Log P: 0.03467461
• Molar Refractivity: 20.0253 cm^3
• Polarizability: 7.3701034 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101 - 103°C
• Hydrophobicity(logP): -0.321

Product Information

• Purity: 95%