5-(trifluoromethyl)pyridine-2-carboximidamide hydrochloride

• ChemBase ID: 54361
• Molecular Formular: C7H7ClF3N3
• Molecular Mass: 225.5987896
• Monoisotopic Mass: 225.02805958
• SMILES: n1c(ccc(c1)C(F)(F)F)C(=N)N.Cl
• Canonical SMILES: NC(=N)c1ccc(cn1)C(F)(F)F.Cl
• InChI: InChI=1S/C7H6F3N3.ClH/c8-7(9,10)4-1-2-5(6(11)12)13-3-4;/h1-3H,(H3,11,12);1H
• InChIKey: YIYLQSABDWVKLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(trifluoromethyl)pyridine-2-carboximidamide hydrochloride
• IUPAC Traditional name: 5-(trifluoromethyl)pyridine-2-carboximidamide hydrochloride
• Synonyms: 5-(Trifluoromethy)pyridine-2-carboxamidine hydrochloride; 5-(Trifluoromethyl)picolinimidamide hydrochloride

Database IDs

• CAS Number: 175277-48-2
• MDL Number: MFCD00203995
• PubChem SID: 162059124
• PubChem CID: 2745926

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4092084
• LogD (pH = 7.4): -0.3447814
• Log P: 0.93974066
• Molar Refractivity: 51.1753 cm^3
• Polarizability: 14.435038 Å^3
• Polar Surface Area: 62.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%