3-(2,3-dichloro-6-fluorophenyl)-3-oxopropanenitrile

• ChemBase ID: 100486
• Molecular Formular: C9H4Cl2FNO
• Molecular Mass: 232.0385632
• Monoisotopic Mass: 230.96539733
• SMILES: N#CCC(=O)c1c(c(ccc1F)Cl)Cl
• Canonical SMILES: N#CCC(=O)c1c(F)ccc(c1Cl)Cl
• InChI: InChI=1S/C9H4Cl2FNO/c10-5-1-2-6(12)8(9(5)11)7(14)3-4-13/h1-2H,3H2
• InChIKey: YHSIIFAXBVGGTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dichloro-6-fluorophenyl)-3-oxopropanenitrile
• IUPAC Traditional name: 3-(2,3-dichloro-6-fluorophenyl)-3-oxopropanenitrile
• Synonyms: 2,3-Dichloro-6-fluorobenzoylacetonitrile

Database IDs

• MDL Number: MFCD08458111
• PubChem SID: 162086950
• PubChem CID: 26986332

CALCULATED PROPERTIES

• Acid pKa: 11.34152
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8318613
• LogD (pH = 7.4): 2.8318124
• Log P: 2.831862
• Molar Refractivity: 51.6102 cm^3
• Polarizability: 19.410536 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true