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

• ChemBase ID: 47783
• Molecular Formular: C11H15F3N2
• Molecular Mass: 232.2454096
• Monoisotopic Mass: 232.11873315
• SMILES: c1(C(F)(F)F)c(ccc(c1)N)N(CC)CC
• Canonical SMILES: CCN(c1ccc(cc1C(F)(F)F)N)CC
• InChI: InChI=1S/C11H15F3N2/c1-3-16(4-2)10-6-5-8(15)7-9(10)11(12,13)14/h5-7H,3-4,15H2,1-2H3
• InChIKey: LKRNFFKAULOQEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12762366
• PubChem SID: 162052546
• PubChem CID: 17605589

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7337608
• LogD (pH = 7.4): 2.8422515
• Log P: 2.8438282
• Molar Refractivity: 60.6579 cm^3
• Polarizability: 21.042048 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false