1-(2-chloro-6-fluorophenyl)heptan-1-one

• ChemBase ID: 96091
• Molecular Formular: C13H16ClFO
• Molecular Mass: 242.7169432
• Monoisotopic Mass: 242.08737103
• SMILES: O=C(c1c(cccc1Cl)F)CCCCCC
• Canonical SMILES: CCCCCCC(=O)c1c(F)cccc1Cl
• InChI: InChI=1S/C13H16ClFO/c1-2-3-4-5-9-12(16)13-10(14)7-6-8-11(13)15/h6-8H,2-5,9H2,1H3
• InChIKey: BZSMJIVNBJYICD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloro-6-fluorophenyl)heptan-1-one
• IUPAC Traditional name: 1-(2-chloro-6-fluorophenyl)heptan-1-one
• Synonyms: 1-(2-chloro-6-fluorophenyl)heptan-1-one

Database IDs

• MDL Number: MFCD02180548
• PubChem SID: 162082740
• PubChem CID: 2780949

CALCULATED PROPERTIES

• Acid pKa: 15.856331
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.7564507
• LogD (pH = 7.4): 4.7564507
• Log P: 4.7564507
• Molar Refractivity: 64.5129 cm^3
• Polarizability: 24.826662 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true