N-{3-fluoro-4-[methyl(propan-2-yl)amino]phenyl}prop-2-enamide

• ChemBase ID: 235906
• Molecular Formular: C13H17FN2O
• Molecular Mass: 236.2852832
• Monoisotopic Mass: 236.13249139
• SMILES: c1(N(C(C)C)C)c(cc(NC(=O)C=C)cc1)F
• Canonical SMILES: C=CC(=O)Nc1ccc(c(c1)F)N(C(C)C)C
• InChI: InChI=1S/C13H17FN2O/c1-5-13(17)15-10-6-7-12(11(14)8-10)16(4)9(2)3/h5-9H,1H2,2-4H3,(H,15,17)
• InChIKey: VKYRKGKUWICXPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-fluoro-4-[methyl(propan-2-yl)amino]phenyl}prop-2-enamide
• IUPAC Traditional name: N-{3-fluoro-4-[isopropyl(methyl)amino]phenyl}prop-2-enamide
• Synonyms: N-{3-fluoro-4-[methyl(propan-2-yl)amino]phenyl}prop-2-enamide

Database IDs

• MDL Number: MFCD12123355
• PubChem SID: 164291816
• PubChem CID: 43697236

CALCULATED PROPERTIES

• Acid pKa: 15.561488
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9913616
• LogD (pH = 7.4): 2.9913778
• Log P: 2.991378
• Molar Refractivity: 69.3811 cm^3
• Polarizability: 24.971594 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81 - 83°C
• Hydrophobicity(logP): 2.871

Product Information

• Purity: 95%