1-N-(2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino}ethyl)-4-(trifluoromethyl)benzene-1,2-diamine hydrochloride

• ChemBase ID: 97794
• Molecular Formular: C15H14Cl2F6N4
• Molecular Mass: 435.1948792
• Monoisotopic Mass: 434.04997115
• SMILES: n1c(c(cc(c1)C(F)(F)F)Cl)NCCNc1c(cc(cc1)C(F)(F)F)N.Cl
• Canonical SMILES: Nc1cc(ccc1NCCNc1ncc(cc1Cl)C(F)(F)F)C(F)(F)F.Cl
• InChI: InChI=1S/C15H13ClF6N4.ClH/c16-10-5-9(15(20,21)22)7-26-13(10)25-4-3-24-12-2-1-8(6-11(12)23)14(17,18)19;/h1-2,5-7,24H,3-4,23H2,(H,25,26);1H
• InChIKey: ICZXMFKBQIEEII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-(2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino}ethyl)-4-(trifluoromethyl)benzene-1,2-diamine hydrochloride
• IUPAC Traditional name: 1-N-(2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino}ethyl)-4-(trifluoromethyl)benzene-1,2-diamine hydrochloride
• Synonyms: 2-{2-[3-Chloro-5-(trifluoromethyl)pyridin-2-ylamino]ethyl}amino-5-(trifluoromethyl)aniline hydrochloride

Database IDs

• MDL Number: MFCD00793061
• PubChem SID: 162084343
• PubChem CID: 24213731

CALCULATED PROPERTIES

• Acid pKa: 18.407696
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.569817
• LogD (pH = 7.4): 3.6273494
• Log P: 3.6281238
• Molar Refractivity: 90.1438 cm^3
• Polarizability: 30.636068 Å^3
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant