3-chloro-1-(4-fluorobenzoyl)azepan-2-one

• ChemBase ID: 233996
• Molecular Formular: C13H13ClFNO2
• Molecular Mass: 269.6992232
• Monoisotopic Mass: 269.06188456
• SMILES: N1(C(=O)C(Cl)CCCC1)C(=O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)N1CCCCC(C1=O)Cl
• InChI: InChI=1S/C13H13ClFNO2/c14-11-3-1-2-8-16(13(11)18)12(17)9-4-6-10(15)7-5-9/h4-7,11H,1-3,8H2
• InChIKey: ZDZPKOJQLFUYSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-1-(4-fluorobenzoyl)azepan-2-one
• IUPAC Traditional name: 3-chloro-1-(4-fluorobenzoyl)azepan-2-one
• Synonyms: 3-chloro-1-(4-fluorobenzoyl)azepan-2-one

Database IDs

• MDL Number: MFCD01917788
• PubChem SID: 164289906
• PubChem CID: 3815001

CALCULATED PROPERTIES

• Acid pKa: 18.865208
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7785387
• LogD (pH = 7.4): 2.7785387
• Log P: 2.7785387
• Molar Refractivity: 66.4559 cm^3
• Polarizability: 25.149519 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): 2.072

Product Information

• Purity: 95%