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

• ChemBase ID: 42592
• Molecular Formular: C15H13ClF6N4
• Molecular Mass: 398.7339392
• Monoisotopic Mass: 398.07329344
• SMILES: c1(cc(c(nc1)NCCNc1c(cc(cc1)C(F)(F)F)N)Cl)C(F)(F)F
• Canonical SMILES: Nc1cc(ccc1NCCNc1ncc(cc1Cl)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C15H13ClF6N4/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)
• InChIKey: XIQLRNWPEGTPPT-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
• IUPAC Traditional name: 1-N-(2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino}ethyl)-4-(trifluoromethyl)benzene-1,2-diamine
• Synonyms: N~1~-(2-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl ]amino}ethyl)-4-(trifluoromethyl)-1,2-benzenediami; N~1~-(2-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino}ethyl)-4-(trifluoromethyl)-1,2-benzenediamine; 1-[3-Chloro-5-(trifluoromethyl)pyridin-2-ylamino]-2-[2-amino-4-(trifluoromethyl)anilino]ethane 97%

Database IDs

• MDL Number: MFCD00793113
• PubChem SID: 162047355
• PubChem CID: 2773866

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

Physical Property

• Melting Point: 143 - 145 °C; 143-145°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%