3-{[(5-chloropyridin-2-yl)amino]methylidene}-1,1,1-trifluoropentane-2,4-dione

• ChemBase ID: 95885
• Molecular Formular: C11H8ClF3N2O2
• Molecular Mass: 292.6416296
• Monoisotopic Mass: 292.02263985
• SMILES: n1c(ccc(c1)Cl)N/C=C(/C(=O)C(F)(F)F)\C(=O)C
• Canonical SMILES: Clc1ccc(nc1)N/C=C(/C(=O)C(F)(F)F)\C(=O)C
• InChI: InChI=1S/C11H8ClF3N2O2/c1-6(18)8(10(19)11(13,14)15)5-17-9-3-2-7(12)4-16-9/h2-5H,1H3,(H,16,17)
• InChIKey: BSWSLZFANXAGCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(5-chloropyridin-2-yl)amino]methylidene}-1,1,1-trifluoropentane-2,4-dione
• IUPAC Traditional name: 3-{[(5-chloropyridin-2-yl)amino]methylidene}-1,1,1-trifluoropentane-2,4-dione
• Synonyms: 3-{[(5-chloro-2-pyridyl)amino]methylidene}-1,1,1-trifluoropentane-2,4-dione

Database IDs

• MDL Number: MFCD09998122
• PubChem SID: 162082534
• PubChem CID: 5921467

CALCULATED PROPERTIES

• Acid pKa: 10.386956
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7327805
• LogD (pH = 7.4): 2.7360163
• Log P: 2.7364893
• Molar Refractivity: 64.4077 cm^3
• Polarizability: 22.992311 Å^3
• Polar Surface Area: 59.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true