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

• ChemBase ID: 114166
• Molecular Formular: C14H18FNO
• Molecular Mass: 235.2972232
• Monoisotopic Mass: 235.13724242
• SMILES: C(=O)(c1ccc(cc1)F)CNC1CCCCC1
• Canonical SMILES: O=C(c1ccc(cc1)F)CNC1CCCCC1
• InChI: InChI=1S/C14H18FNO/c15-12-8-6-11(7-9-12)14(17)10-16-13-4-2-1-3-5-13/h6-9,13,16H,1-5,10H2
• InChIKey: FTFWWXGDWNBAAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01052789
• PubChem SID: 162100207
• PubChem CID: 52161155

CALCULATED PROPERTIES

• Acid pKa: 18.132578
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.28655827
• LogD (pH = 7.4): 1.9974014
• Log P: 2.9813163
• Molar Refractivity: 65.8257 cm^3
• Polarizability: 25.558224 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.374

Product Information

• Purity: 95%