4-(4-bromo-1H-pyrazol-1-yl)-2-(trifluoromethyl)benzene-1-carboximidamide dihydrochloride

• ChemBase ID: 243449
• Molecular Formular: C11H10BrCl2F3N4
• Molecular Mass: 406.0291096
• Monoisotopic Mass: 403.94179836
• SMILES: n1(ncc(c1)Br)c1cc(C(F)(F)F)c(C(=N)N)cc1.Cl.Cl
• Canonical SMILES: Brc1cnn(c1)c1ccc(c(c1)C(F)(F)F)C(=N)N.Cl.Cl
• InChI: InChI=1S/C11H8BrF3N4.2ClH/c12-6-4-18-19(5-6)7-1-2-8(10(16)17)9(3-7)11(13,14)15;;/h1-5H,(H3,16,17);2*1H
• InChIKey: KUUTXYQLXRJFNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-bromo-1H-pyrazol-1-yl)-2-(trifluoromethyl)benzene-1-carboximidamide dihydrochloride
• IUPAC Traditional name: 4-(4-bromopyrazol-1-yl)-2-(trifluoromethyl)benzenecarboximidamide dihydrochloride
• Synonyms: 4-(4-bromo-1H-pyrazol-1-yl)-2-(trifluoromethyl)benzene-1-carboximidamide dihydrochloride

Database IDs

• MDL Number: MFCD22578674
• PubChem SID: 164299359
• PubChem CID: 71757253

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.21113338
• LogD (pH = 7.4): 0.2461029
• Log P: 2.626134
• Molar Refractivity: 79.6887 cm^3
• Polarizability: 25.264902 Å^3
• Polar Surface Area: 67.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.871

Product Information

• Purity: 95%