3-amino-1,1,1-trifluorobutan-2-one

• ChemBase ID: 280046
• Molecular Formular: C4H6F3NO
• Molecular Mass: 141.0917496
• Monoisotopic Mass: 141.04014848
• SMILES: C(C(=O)C(N)C)(F)(F)F
• Canonical SMILES: CC(C(=O)C(F)(F)F)N
• InChI: InChI=1S/C4H6F3NO/c1-2(8)3(9)4(5,6)7/h2H,8H2,1H3
• InChIKey: XDSRRWBHHSHTGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1,1,1-trifluorobutan-2-one
• IUPAC Traditional name: 3-amino-1,1,1-trifluorobutan-2-one
• Synonyms: 3-amino-1,1,1-trifluorobutan-2-one

Database IDs

• MDL Number: MFCD08691389
• PubChem SID: 180665577
• PubChem CID: 16228654

CALCULATED PROPERTIES

• Acid pKa: 11.200847
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3345758
• LogD (pH = 7.4): 0.3474058
• Log P: 0.88324285
• Molar Refractivity: 25.0586 cm^3
• Polarizability: 9.385013 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.075

Product Information

• Purity: 95%