2-(cycloheptylamino)-1-(4-fluorophenyl)ethan-1-one

• ChemBase ID: 114167
• Molecular Formular: C15H20FNO
• Molecular Mass: 249.3238032
• Monoisotopic Mass: 249.15289249
• SMILES: C(=O)(c1ccc(cc1)F)CNC1CCCCCC1
• Canonical SMILES: O=C(c1ccc(cc1)F)CNC1CCCCCC1
• InChI: InChI=1S/C15H20FNO/c16-13-9-7-12(8-10-13)15(18)11-17-14-5-3-1-2-4-6-14/h7-10,14,17H,1-6,11H2
• InChIKey: GGXWMOBHXFJBDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cycloheptylamino)-1-(4-fluorophenyl)ethan-1-one
• IUPAC Traditional name: 2-(cycloheptylamino)-1-(4-fluorophenyl)ethanone
• Synonyms: 2-(cycloheptylamino)-1-(4-fluorophenyl)ethanone

Database IDs

• MDL Number: MFCD16477202
• PubChem SID: 162099609
• PubChem CID: 52161157

CALCULATED PROPERTIES

• Acid pKa: 18.132578
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6690057
• LogD (pH = 7.4): 2.3613787
• Log P: 3.425885
• Molar Refractivity: 70.4267 cm^3
• Polarizability: 27.398441 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.816

Product Information

• Purity: 95%