3-(trifluoromethyl)benzene-1-carboximidamide

• ChemBase ID: 262161
• Molecular Formular: C8H7F3N2
• Molecular Mass: 188.1497896
• Monoisotopic Mass: 188.05613289
• SMILES: C(c1cc(C(=N)N)ccc1)(F)(F)F
• Canonical SMILES: NC(=N)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C8H7F3N2/c9-8(10,11)6-3-1-2-5(4-6)7(12)13/h1-4H,(H3,12,13)
• InChIKey: QDVHJZUOARUZME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(trifluoromethyl)benzene-1-carboximidamide
• IUPAC Traditional name: 3-(trifluoromethyl)benzenecarboximidamide
• Synonyms: 3-(trifluoromethyl)benzene-1-carboximidamide; 3-Trifluoromethyl-benzamidine

Database IDs

• CAS Number: 26130-45-0
• MDL Number: MFCD05663379
• PubChem SID: 164318071
• PubChem CID: 324537

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.643634
• LogD (pH = 7.4): -0.62356436
• Log P: 1.7715628
• Molar Refractivity: 53.7042 cm^3
• Polarizability: 15.206702 Å^3
• Polar Surface Area: 49.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.797

Product Information

• Purity: 95%; 97%