N-(hexafluoropropan-2-ylidene)propanamide

• ChemBase ID: 95437
• Molecular Formular: C6H5F6NO
• Molecular Mass: 221.1004192
• Monoisotopic Mass: 221.02753311
• SMILES: N(=C(C(F)(F)F)C(F)(F)F)C(=O)CC
• Canonical SMILES: CCC(=O)N=C(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C6H5F6NO/c1-2-3(14)13-4(5(7,8)9)6(10,11)12/h2H2,1H3
• InChIKey: PCLUXRLBJCEHEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(hexafluoropropan-2-ylidene)propanamide
• IUPAC Traditional name: N-(hexafluoropropan-2-ylidene)propanamide
• Synonyms: N1-[2,2,2-trifluoro-1-(trifluoromethyl)ethylidene]propanamide

Database IDs

• MDL Number: MFCD00114933
• PubChem SID: 162082086
• PubChem CID: 2779779

CALCULATED PROPERTIES

• Acid pKa: 19.132969
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6206393
• LogD (pH = 7.4): 2.6206393
• Log P: 2.6206393
• Molar Refractivity: 34.2651 cm^3
• Polarizability: 12.290211 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true