3,4,5-trifluorobenzene-1-carboximidamide hydrochloride

• ChemBase ID: 121001
• Molecular Formular: C7H6ClF3N2
• Molecular Mass: 210.5841496
• Monoisotopic Mass: 210.01716054
• SMILES: c1(c(cc(C(=N)N)cc1F)F)F.Cl
• Canonical SMILES: NC(=N)c1cc(F)c(c(c1)F)F.Cl
• InChI: InChI=1S/C7H5F3N2.ClH/c8-4-1-3(7(11)12)2-5(9)6(4)10;/h1-2H,(H3,11,12);1H
• InChIKey: LKVQFNAKRYHEAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,5-trifluorobenzene-1-carboximidamide hydrochloride
• IUPAC Traditional name: 3,4,5-trifluorobenzenecarboximidamide hydrochloride
• Synonyms: 3,4,5-trifluorobenzimidamide hydrochloride; 3,4,5-TRIFLUORO-BENZAMIDINE HYDROCHLORIDE

Database IDs

• CAS Number: 910053-71-3
• PubChem SID: 162215354
• PubChem CID: 19818197

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.0921261
• LogD (pH = 7.4): -0.9875037
• Log P: 1.3218201
• Molar Refractivity: 48.3797 cm^3
• Polarizability: 13.335127 Å^3
• Polar Surface Area: 49.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%
• Salt Data: HCl