3-amino-4,4,4-trifluorobutanamide

• ChemBase ID: 93830
• Molecular Formular: C4H7F3N2O
• Molecular Mass: 156.1063896
• Monoisotopic Mass: 156.05104751
• SMILES: FC(C(N)CC(=O)N)(F)F
• Canonical SMILES: NC(C(F)(F)F)CC(=O)N
• InChI: InChI=1S/C4H7F3N2O/c5-4(6,7)2(8)1-3(9)10/h2H,1,8H2,(H2,9,10)
• InChIKey: FUSSGZXYMBXVGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4,4,4-trifluorobutanamide
• IUPAC Traditional name: 3-amino-4,4,4-trifluorobutanamide
• Synonyms: 3-Amino-4,4,4-trifluorobutanamide

Database IDs

• CAS Number: 453-32-7
• MDL Number: MFCD07368716
• PubChem SID: 162080495
• PubChem CID: 2783344

CALCULATED PROPERTIES

• Acid pKa: 12.81684
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.7375522
• LogD (pH = 7.4): -0.7029994
• Log P: -0.7025421
• Molar Refractivity: 27.6453 cm^3
• Polarizability: 10.556592 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120-121°C

Safety Information

• Storage Warning: Irritant