2-chloro-5-(trifluoromethyl)benzene-1-carboximidamide hydrochloride

• ChemBase ID: 812907
• Molecular Formular: C8H7Cl2F3N2
• Molecular Mass: 259.0557896
• Monoisotopic Mass: 257.99383825
• SMILES: Cl.c1(c(ccc(c1)C(F)(F)F)Cl)C(=N)N
• Canonical SMILES: NC(=N)c1cc(ccc1Cl)C(F)(F)F.Cl
• InChI: InChI=1S/C8H6ClF3N2.ClH/c9-6-2-1-4(8(10,11)12)3-5(6)7(13)14;/h1-3H,(H3,13,14);1H
• InChIKey: VCBLSUYADFBFER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(trifluoromethyl)benzene-1-carboximidamide hydrochloride
• IUPAC Traditional name: 2-chloro-5-(trifluoromethyl)benzenecarboximidamide hydrochloride
• Synonyms: 2-CHLORO-5-TRIFLUOROMETHYL-BENZAMIDINE HYDROCHLORIDE

Database IDs

• CAS Number: 1171628-53-7

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.03525266
• LogD (pH = 7.4): 0.22564083
• Log P: 2.3756075
• Molar Refractivity: 58.509 cm^3
• Polarizability: 17.212498 Å^3
• Polar Surface Area: 49.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%