6-(trifluoromethyl)pyridine-3-carboximidamide hydrochloride

• ChemBase ID: 10079
• Molecular Formular: C7H7ClF3N3
• Molecular Mass: 225.5987896
• Monoisotopic Mass: 225.02805958
• SMILES: c1c(ncc(c1)C(=N)N)C(F)(F)F.Cl
• Canonical SMILES: NC(=N)c1ccc(nc1)C(F)(F)F.Cl
• InChI: InChI=1S/C7H6F3N3.ClH/c8-7(9,10)5-2-1-4(3-13-5)6(11)12;/h1-3H,(H3,11,12);1H
• InChIKey: HUKUESHULWUKHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(trifluoromethyl)pyridine-3-carboximidamide hydrochloride
• IUPAC Traditional name: 6-(trifluoromethyl)pyridine-3-carboximidamide hydrochloride
• Synonyms: 6-(Trifluoromethyl)nicotinamidine hydrochloride 99%; 6-(Trifluoromethyl)pyridine-3-amidine hydrochloride

Database IDs

• CAS Number: 221313-11-7
• MDL Number: MFCD01862652
• PubChem SID: 160973386
• PubChem CID: 2760777

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4722309
• LogD (pH = 7.4): -1.2611829
• Log P: 0.93974066
• Molar Refractivity: 51.1753 cm^3
• Polarizability: 14.43524 Å^3
• Polar Surface Area: 62.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191-193°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false