1-N-[5-(trifluoromethyl)pyridin-2-yl]benzene-1,4-diamine dihydrochloride

• ChemBase ID: 279188
• Molecular Formular: C12H12Cl2F3N3
• Molecular Mass: 326.1449896
• Monoisotopic Mass: 325.03603742
• SMILES: C(c1cnc(Nc2ccc(N)cc2)cc1)(F)(F)F.Cl.Cl
• Canonical SMILES: Nc1ccc(cc1)Nc1ccc(cn1)C(F)(F)F.Cl.Cl
• InChI: InChI=1S/C12H10F3N3.2ClH/c13-12(14,15)8-1-6-11(17-7-8)18-10-4-2-9(16)3-5-10;;/h1-7H,16H2,(H,17,18);2*1H
• InChIKey: AIVMVGKTUICNOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-[5-(trifluoromethyl)pyridin-2-yl]benzene-1,4-diamine dihydrochloride
• IUPAC Traditional name: 1-N-[5-(trifluoromethyl)pyridin-2-yl]benzene-1,4-diamine dihydrochloride
• Synonyms: 1-N-[5-(trifluoromethyl)pyridin-2-yl]benzene-1,4-diamine dihydrochloride

Database IDs

• MDL Number: MFCD20233618
• PubChem SID: 164335098
• PubChem CID: 54595184

CALCULATED PROPERTIES

• Acid pKa: 18.308004
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7142248
• LogD (pH = 7.4): 2.8370934
• Log P: 2.838879
• Molar Refractivity: 63.3749 cm^3
• Polarizability: 22.385374 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.98

Product Information

• Purity: 95%