1-(3,4,5-trifluorophenyl)ethane-1,2-diamine dihydrochloride

• ChemBase ID: 249079
• Molecular Formular: C8H11Cl2F3N2
• Molecular Mass: 263.0875496
• Monoisotopic Mass: 262.02513838
• SMILES: c1(c(cc(cc1F)C(N)CN)F)F.Cl.Cl
• Canonical SMILES: NCC(c1cc(F)c(c(c1)F)F)N.Cl.Cl
• InChI: InChI=1S/C8H9F3N2.2ClH/c9-5-1-4(7(13)3-12)2-6(10)8(5)11;;/h1-2,7H,3,12-13H2;2*1H
• InChIKey: XBGNBVDTEPQWGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4,5-trifluorophenyl)ethane-1,2-diamine dihydrochloride
• IUPAC Traditional name: 1-(3,4,5-trifluorophenyl)ethane-1,2-diamine dihydrochloride
• Synonyms: 1-(3,4,5-trifluorophenyl)ethane-1,2-diamine dihydrochloride

Database IDs

• PubChem SID: 164304989
• PubChem CID: 71758657

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.0056767
• LogD (pH = 7.4): -0.90472037
• Log P: 0.78990334
• Molar Refractivity: 42.8006 cm^3
• Polarizability: 16.22317 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 - 251°C
• Hydrophobicity(logP): 0.556

Product Information

• Purity: 95%