4,4,4-trifluoro-N-methylbutanamide

• ChemBase ID: 239222
• Molecular Formular: C5H8F3NO
• Molecular Mass: 155.1183296
• Monoisotopic Mass: 155.05579854
• SMILES: C(F)(F)(F)CCC(=O)NC
• Canonical SMILES: CNC(=O)CCC(F)(F)F
• InChI: InChI=1S/C5H8F3NO/c1-9-4(10)2-3-5(6,7)8/h2-3H2,1H3,(H,9,10)
• InChIKey: UDRDDGLGHSZMIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,4-trifluoro-N-methylbutanamide
• IUPAC Traditional name: 4,4,4-trifluoro-N-methylbutanamide
• Synonyms: 4,4,4-trifluoro-N-methylbutanamide

Database IDs

• MDL Number: MFCD21292042
• PubChem SID: 164295132
• PubChem CID: 54348012

CALCULATED PROPERTIES

• Acid pKa: 12.484362
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.5286536
• LogD (pH = 7.4): 0.52865064
• Log P: 0.5286538
• Molar Refractivity: 29.3738 cm^3
• Polarizability: 10.809032 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): -0.306

Product Information

• Purity: 95%