4,4,4-trifluorobutanamide

• ChemBase ID: 99585
• Molecular Formular: C4H6F3NO
• Molecular Mass: 141.0917496
• Monoisotopic Mass: 141.04014848
• SMILES: FC(CCC(=O)N)(F)F
• Canonical SMILES: NC(=O)CCC(F)(F)F
• InChI: InChI=1S/C4H6F3NO/c5-4(6,7)2-1-3(8)9/h1-2H2,(H2,8,9)
• InChIKey: RRIHBAAFBONJDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,4-trifluorobutanamide
• IUPAC Traditional name: 4,4,4-trifluorobutanamide
• Synonyms: 4,4,4-Trifluorobutyramide; 4,4,4-Trifluorobutanamide

Database IDs

• CAS Number: 461-34-7
• MDL Number: MFCD00526200
• PubChem SID: 162085848
• PubChem CID: 1272518

CALCULATED PROPERTIES

• Acid pKa: 12.660123
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.3049777
• LogD (pH = 7.4): 0.30497986
• Log P: 0.30497774
• Molar Refractivity: 24.4771 cm^3
• Polarizability: 9.075338 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137-139°C
• Hydrophobicity(logP): -0.342

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%