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

• ChemBase ID: 114165
• Molecular Formular: C13H16FNO
• Molecular Mass: 221.2706432
• Monoisotopic Mass: 221.12159236
• SMILES: C(=O)(c1ccc(cc1)F)CNC1CCCC1
• Canonical SMILES: O=C(c1ccc(cc1)F)CNC1CCCC1
• InChI: InChI=1S/C13H16FNO/c14-11-7-5-10(6-8-11)13(16)9-15-12-3-1-2-4-12/h5-8,12,15H,1-4,9H2
• InChIKey: SWPVVUATDBEMPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16477198
• PubChem SID: 162099586
• PubChem CID: 52161153

CALCULATED PROPERTIES

• Acid pKa: 18.132578
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.09642768
• LogD (pH = 7.4): 1.6268781
• Log P: 2.5367477
• Molar Refractivity: 61.2247 cm^3
• Polarizability: 23.718931 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.932

Product Information

• Purity: 95%