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

• ChemBase ID: 114164
• Molecular Formular: C11H12FNO
• Molecular Mass: 193.2174832
• Monoisotopic Mass: 193.09029223
• SMILES: C1(CC1)NCC(=O)c1ccc(cc1)F
• Canonical SMILES: O=C(c1ccc(cc1)F)CNC1CC1
• InChI: InChI=1S/C11H12FNO/c12-9-3-1-8(2-4-9)11(14)7-13-10-5-6-10/h1-4,10,13H,5-7H2
• InChIKey: UVPHYYHQPSZWLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16477224
• PubChem SID: 162100206
• PubChem CID: 52161159

CALCULATED PROPERTIES

• Acid pKa: 18.132559
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.4660463
• LogD (pH = 7.4): 1.208176
• Log P: 1.6476103
• Molar Refractivity: 52.0227 cm^3
• Polarizability: 20.043993 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.048

Product Information

• Purity: 95%