3-[(4-cyano-2-fluorophenyl)amino]propanamide

• ChemBase ID: 269689
• Molecular Formular: C10H10FN3O
• Molecular Mass: 207.2043032
• Monoisotopic Mass: 207.08079018
• SMILES: N#Cc1cc(c(cc1)NCCC(=O)N)F
• Canonical SMILES: N#Cc1ccc(c(c1)F)NCCC(=O)N
• InChI: InChI=1S/C10H10FN3O/c11-8-5-7(6-12)1-2-9(8)14-4-3-10(13)15/h1-2,5,14H,3-4H2,(H2,13,15)
• InChIKey: KCBFFWYRUGWXBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-cyano-2-fluorophenyl)amino]propanamide
• IUPAC Traditional name: 3-[(4-cyano-2-fluorophenyl)amino]propanamide
• Synonyms: 3-[(4-cyano-2-fluorophenyl)amino]propanamide

Database IDs

• MDL Number: MFCD12110080
• PubChem SID: 164325599
• PubChem CID: 43657197

CALCULATED PROPERTIES

• Acid pKa: 14.163913
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.35285822
• LogD (pH = 7.4): 0.35287535
• Log P: 0.3528755
• Molar Refractivity: 54.796 cm^3
• Polarizability: 19.75741 Å^3
• Polar Surface Area: 78.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C
• Hydrophobicity(logP): 1.002

Product Information

• Purity: 95%