1-(4-fluorophenyl)hexan-3-one

• ChemBase ID: 798006
• Molecular Formular: C12H15FO
• Molecular Mass: 194.2453032
• Monoisotopic Mass: 194.11069332
• SMILES: C(CC(=O)CCC)c1ccc(cc1)F
• Canonical SMILES: CCCC(=O)CCc1ccc(cc1)F
• InChI: InChI=1S/C12H15FO/c1-2-3-12(14)9-6-10-4-7-11(13)8-5-10/h4-5,7-8H,2-3,6,9H2,1H3
• InChIKey: RVBBTVUGQWQEEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)hexan-3-one
• IUPAC Traditional name: 1-(4-fluorophenyl)hexan-3-one
• Synonyms: 1-(4-Fluoro-phenyl)-hexan-3-one

Database IDs

• CAS Number: 174485-37-1

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6729949
• LogD (pH = 7.4): 3.6729949
• Log P: 3.6729949
• Molar Refractivity: 54.962 cm^3
• Polarizability: 21.097164 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%