N-(furan-2-ylmethyl)-N-(4,4,4-trifluoro-3-oxobut-1-en-1-yl)-4-(trifluoromethyl)benzamide

• ChemBase ID: 95201
• Molecular Formular: C17H11F6NO3
• Molecular Mass: 391.2645592
• Monoisotopic Mass: 391.06431254
• SMILES: N(/C=C/C(=O)C(F)(F)F)(C(=O)c1ccc(cc1)C(F)(F)F)Cc1ccco1
• Canonical SMILES: O=C(c1ccc(cc1)C(F)(F)F)N(Cc1ccco1)/C=C/C(=O)C(F)(F)F
• InChI: InChI=1S/C17H11F6NO3/c18-16(19,20)12-5-3-11(4-6-12)15(26)24(10-13-2-1-9-27-13)8-7-14(25)17(21,22)23/h1-9H,10H2
• InChIKey: KPHNKRMDDBDSSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-N-(4,4,4-trifluoro-3-oxobut-1-en-1-yl)-4-(trifluoromethyl)benzamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-N-(4,4,4-trifluoro-3-oxobut-1-en-1-yl)-4-(trifluoromethyl)benzamide
• Synonyms: N-(2-Furylmethyl)-N-(4,4,4-trifluoro-3-oxobut-1-enyl)-4-(trifluoromethyl)benzamide

Database IDs

• MDL Number: MFCD00278665
• PubChem SID: 162081851
• PubChem CID: 5709075

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.3265734
• LogD (pH = 7.4): 4.3265734
• Log P: 4.3265734
• Molar Refractivity: 83.4761 cm^3
• Polarizability: 29.521017 Å^3
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true