3-(trifluoromethoxy)benzene-1-carboximidamide

• ChemBase ID: 799611
• Molecular Formular: C8H7F3N2O
• Molecular Mass: 204.1491896
• Monoisotopic Mass: 204.05104751
• SMILES: c1(cc(ccc1)OC(F)(F)F)C(=N)N
• Canonical SMILES: NC(=N)c1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C8H7F3N2O/c9-8(10,11)14-6-3-1-2-5(4-6)7(12)13/h1-4H,(H3,12,13)
• InChIKey: JPBVRRAGKXTOFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(trifluoromethoxy)benzene-1-carboximidamide
• IUPAC Traditional name: 3-(trifluoromethoxy)benzenecarboximidamide
• Synonyms: 3-(trifluoromethoxy)benzimidamide

Database IDs

• CAS Number: 791566-24-0

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.09029877
• LogD (pH = 7.4): -0.0648659
• Log P: 2.3248258
• Molar Refractivity: 50.8008 cm^3
• Polarizability: 15.999376 Å^3
• Polar Surface Area: 59.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%