5-amino-2,4-difluorobenzamide

• ChemBase ID: 255341
• Molecular Formular: C7H6F2N2O
• Molecular Mass: 172.1321464
• Monoisotopic Mass: 172.04481926
• SMILES: c1(c(cc(c(c1)N)F)F)C(=O)N
• Canonical SMILES: NC(=O)c1cc(N)c(cc1F)F
• InChI: InChI=1S/C7H6F2N2O/c8-4-2-5(9)6(10)1-3(4)7(11)12/h1-2H,10H2,(H2,11,12)
• InChIKey: BBICQXXBTGJUEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2,4-difluorobenzamide
• IUPAC Traditional name: 5-amino-2,4-difluorobenzamide
• Synonyms: 5-amino-2,4-difluorobenzamide

Database IDs

• MDL Number: MFCD09971541
• PubChem SID: 164311251
• PubChem CID: 25658239

CALCULATED PROPERTIES

• Acid pKa: 12.737537
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.28034952
• LogD (pH = 7.4): 0.28036562
• Log P: 0.28036404
• Molar Refractivity: 40.2696 cm^3
• Polarizability: 13.887621 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): -0.256

Product Information

• Purity: 95%