N-(5-amino-2-fluorophenyl)prop-2-enamide

• ChemBase ID: 282806
• Molecular Formular: C9H9FN2O
• Molecular Mass: 180.1789632
• Monoisotopic Mass: 180.06989114
• SMILES: c1(NC(=O)C=C)cc(N)ccc1F
• Canonical SMILES: Nc1cc(NC(=O)C=C)c(cc1)F
• InChI: InChI=1S/C9H9FN2O/c1-2-9(13)12-8-5-6(11)3-4-7(8)10/h2-5H,1,11H2,(H,12,13)
• InChIKey: QIKIAJNORQVISB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-amino-2-fluorophenyl)prop-2-enamide
• IUPAC Traditional name: N-(5-amino-2-fluorophenyl)prop-2-enamide
• Synonyms: N-(5-amino-2-fluorophenyl)prop-2-enamide

Database IDs

• MDL Number: MFCD12084107
• PubChem SID: 180668337
• PubChem CID: 43600123

CALCULATED PROPERTIES

• Acid pKa: 12.177056
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2765069
• LogD (pH = 7.4): 1.2809612
• Log P: 1.2810252
• Molar Refractivity: 50.4855 cm^3
• Polarizability: 17.638926 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): 0.089

Product Information

• Purity: 95%