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

• ChemBase ID: 47670
• Molecular Formular: C13H19F3N2
• Molecular Mass: 260.2985696
• Monoisotopic Mass: 260.15003328
• SMILES: C(c1cc(c(cc1)N(CCC)CCC)N)(F)(F)F
• Canonical SMILES: CCCN(c1ccc(cc1N)C(F)(F)F)CCC
• InChI: InChI=1S/C13H19F3N2/c1-3-7-18(8-4-2)12-6-5-10(9-11(12)17)13(14,15)16/h5-6,9H,3-4,7-8,17H2,1-2H3
• InChIKey: DZHARJOZVHPKNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09048847
• PubChem SID: 162052433
• PubChem CID: 16776402

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7140822
• LogD (pH = 7.4): 3.8861709
• Log P: 3.8888729
• Molar Refractivity: 69.7059 cm^3
• Polarizability: 24.676605 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