N-(2-chloro-1,3-dioxo-2,3-dihydro-1H-inden-2-yl)-4-(trifluoromethyl)benzamide

• ChemBase ID: 96336
• Molecular Formular: C17H9ClF3NO3
• Molecular Mass: 367.7064696
• Monoisotopic Mass: 367.02230549
• SMILES: N(C1(C(=O)c2ccccc2C1=O)Cl)C(=O)c1ccc(cc1)C(F)(F)F
• Canonical SMILES: O=C(c1ccc(cc1)C(F)(F)F)NC1(Cl)C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C17H9ClF3NO3/c18-16(13(23)11-3-1-2-4-12(11)14(16)24)22-15(25)9-5-7-10(8-6-9)17(19,20)21/h1-8H,(H,22,25)
• InChIKey: NJZAVXPRHZLOQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chloro-1,3-dioxo-2,3-dihydro-1H-inden-2-yl)-4-(trifluoromethyl)benzamide
• IUPAC Traditional name: N-(2-chloro-1,3-dioxoinden-2-yl)-4-(trifluoromethyl)benzamide
• Synonyms: N-(2-chloro-1,3-dioxo-2,3-dihydro-1H-inden-2-yl)-4-(trifluoromethyl)benzamide

Database IDs

• MDL Number: MFCD01934386
• PubChem SID: 162082985
• PubChem CID: 2781336

CALCULATED PROPERTIES

• Acid pKa: 14.067683
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0892076
• LogD (pH = 7.4): 4.089207
• Log P: 4.0892076
• Molar Refractivity: 84.7277 cm^3
• Polarizability: 30.781693 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true