6-nitro-1-N,1-N-dipropyl-4-(trifluoromethyl)benzene-1,2-diamine hydrochloride

• ChemBase ID: 179070
• Molecular Formular: C13H19ClF3N3O2
• Molecular Mass: 341.7570696
• Monoisotopic Mass: 341.1117892
• SMILES: c1(c(cc(cc1N)C(F)(F)F)[N+](=O)[O-])N(CCC)CCC.Cl
• Canonical SMILES: CCCN(c1c(N)cc(cc1[N+](=O)[O-])C(F)(F)F)CCC.Cl
• InChI: InChI=1S/C13H18F3N3O2.ClH/c1-3-5-18(6-4-2)12-10(17)7-9(13(14,15)16)8-11(12)19(20)21;/h7-8H,3-6,17H2,1-2H3;1H
• InChIKey: YKDQCHSHSVBTIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-nitro-1-N,1-N-dipropyl-4-(trifluoromethyl)benzene-1,2-diamine hydrochloride
• IUPAC Traditional name: 6-nitro-1-N,1-N-dipropyl-4-(trifluoromethyl)benzene-1,2-diamine hydrochloride
• Synonyms: 3-Nitro-N2,N2-dipropyl-5-(trifluoromethyl)-1,2-benzenediamine Hydrochloride; N2,N2-Dipropyl-3-nitro-5-trifluoromethyl-o-phenylenediamine Hydrochloride; α,α,α-Trifluoro-N4,N4-dipropyl-5-nitro-3,4-diaminotoluene Hydrochloride

Database IDs

• PubChem SID: 164234980
• PubChem CID: 71752756

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8287618
• LogD (pH = 7.4): 3.828856
• Log P: 3.8288572
• Molar Refractivity: 77.0306 cm^3
• Polarizability: 26.73172 Å^3
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - T790125

A metabolite of Trifluralin, an herbicide.

REFERENCES

• Golab, T., et al.: J. Agric. Food Chem., 27, 163 (1979)
• Vikesland, P., et al.: Environ. Sci. Technol., 36, 512 (1979)