2-fluoro-4-(trifluoromethyl)benzene-1-carboximidamide hydrochloride

• ChemBase ID: 812909
• Molecular Formular: C8H7ClF4N2
• Molecular Mass: 242.6011928
• Monoisotopic Mass: 242.02338879
• SMILES: Cl.c1(c(cc(cc1)C(F)(F)F)F)C(=N)N
• Canonical SMILES: NC(=N)c1ccc(cc1F)C(F)(F)F.Cl
• InChI: InChI=1S/C8H6F4N2.ClH/c9-6-3-4(8(10,11)12)1-2-5(6)7(13)14;/h1-3H,(H3,13,14);1H
• InChIKey: GTQFNAMBSVXUCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-4-(trifluoromethyl)benzene-1-carboximidamide hydrochloride
• IUPAC Traditional name: 2-fluoro-4-(trifluoromethyl)benzenecarboximidamide hydrochloride
• Synonyms: 2-FLUORO-4-TRIFLUOROMETHYL-BENZAMIDINE HYDROCHLORIDE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.48602182
• LogD (pH = 7.4): 0.07790541
• Log P: 1.9142647
• Molar Refractivity: 53.9206 cm^3
• Polarizability: 15.110691 Å^3
• Polar Surface Area: 49.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%