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

• ChemBase ID: 47796
• Molecular Formular: C13H19F3N2
• Molecular Mass: 260.2985696
• Monoisotopic Mass: 260.15003328
• SMILES: c1(C(F)(F)F)c(ccc(c1)N)N(CCC)CCC
• Canonical SMILES: CCCN(c1ccc(cc1C(F)(F)F)N)CCC
• InChI: InChI=1S/C13H19F3N2/c1-3-7-18(8-4-2)12-6-5-10(17)9-11(12)13(14,15)16/h5-6,9H,3-4,7-8,17H2,1-2H3
• InChIKey: UWBKJAGQRJIEBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N,1-N-dipropyl-2-(trifluoromethyl)benzene-1,4-diamine
• IUPAC Traditional name: 1-N,1-N-dipropyl-2-(trifluoromethyl)benzene-1,4-diamine
• Synonyms: N-1,N-1-Dipropyl-2-(trifluoromethyl)-1,4-benzenediamine

Database IDs

• MDL Number: MFCD12876416
• PubChem SID: 162052559
• PubChem CID: 54935849

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7555826
• LogD (pH = 7.4): 3.8869102
• Log P: 3.8888729
• Molar Refractivity: 69.7059 cm^3
• Polarizability: 24.675983 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false