4-(trifluoromethyl)benzene-1-carboximidamide hydrochloride

• ChemBase ID: 101969
• Molecular Formular: C8H8ClF3N2
• Molecular Mass: 224.6107296
• Monoisotopic Mass: 224.03281061
• SMILES: C(c1ccc(C(=N)N)cc1)(F)(F)F.Cl
• Canonical SMILES: NC(=N)c1ccc(cc1)C(F)(F)F.Cl
• InChI: InChI=1S/C8H7F3N2.ClH/c9-8(10,11)6-3-1-5(2-4-6)7(12)13;/h1-4H,(H3,12,13);1H
• InChIKey: DKIFMADLURULQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(trifluoromethyl)benzene-1-carboximidamide hydrochloride
• IUPAC Traditional name: 4-(trifluoromethyl)benzenecarboximidamide hydrochloride
• Synonyms: 4-(trifluoromethyl)benzene-1-carboximidamide hydrochloride hydrate; 4-Trifluoromethyl-benzamidine hydrochloride; 4-(trifluoromethyl)benzene-1-carboximidamide hydrochloride

Database IDs

• CAS Number: 38980-96-0; 175278-62-3
• MDL Number: MFCD00122370; MFCD04114431
• PubChem SID: 162088025
• PubChem CID: 12535791

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.6437505
• LogD (pH = 7.4): -0.63248485
• Log P: 1.7715628
• Molar Refractivity: 53.7042 cm^3
• Polarizability: 15.206565 Å^3
• Polar Surface Area: 49.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179°C
• Hydrophobicity(logP): 1.797

Product Information

• Purity: 95%; 97%; 98%