1-(2-chloro-6-fluorophenyl)-5-(dimethylamino)penta-1,4-dien-3-one

• ChemBase ID: 95647
• Molecular Formular: C13H13ClFNO
• Molecular Mass: 253.6998232
• Monoisotopic Mass: 253.06696994
• SMILES: O=C(/C=C/N(C)C)/C=C/c1c(cccc1Cl)F
• Canonical SMILES: CN(/C=C/C(=O)/C=C/c1c(F)cccc1Cl)C
• InChI: InChI=1S/C13H13ClFNO/c1-16(2)9-8-10(17)6-7-11-12(14)4-3-5-13(11)15/h3-9H,1-2H3
• InChIKey: IBHIVQJKOJIYEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloro-6-fluorophenyl)-5-(dimethylamino)penta-1,4-dien-3-one
• IUPAC Traditional name: 1-(2-chloro-6-fluorophenyl)-5-(dimethylamino)penta-1,4-dien-3-one
• Synonyms: 1-(2-chloro-6-fluorophenyl)-5-(dimethylamino)penta-1,4-dien-3-one

Database IDs

• MDL Number: MFCD00104732
• PubChem SID: 162082296
• PubChem CID: 5376203

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5388784
• LogD (pH = 7.4): 3.5079749
• Log P: 3.5567863
• Molar Refractivity: 69.9844 cm^3
• Polarizability: 25.564913 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true