1-N-butyl-1-N-methyl-2-(trifluoromethyl)benzene-1,4-diamine

• ChemBase ID: 47786
• Molecular Formular: C12H17F3N2
• Molecular Mass: 246.2719896
• Monoisotopic Mass: 246.13438321
• SMILES: c1(C(F)(F)F)c(ccc(c1)N)N(CCCC)C
• Canonical SMILES: CCCCN(c1ccc(cc1C(F)(F)F)N)C
• InChI: InChI=1S/C12H17F3N2/c1-3-4-7-17(2)11-6-5-9(16)8-10(11)12(13,14)15/h5-6,8H,3-4,7,16H2,1-2H3
• InChIKey: TUPCAKFXJKQYSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-butyl-1-N-methyl-2-(trifluoromethyl)benzene-1,4-diamine
• IUPAC Traditional name: 1-N-butyl-1-N-methyl-2-(trifluoromethyl)benzene-1,4-diamine
• Synonyms: N-1-Butyl-N-1-methyl-2-(trifluoromethyl)-1,4-benzenediamine

Database IDs

• MDL Number: MFCD12832921
• PubChem SID: 162052549
• PubChem CID: 54935894

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3359241
• LogD (pH = 7.4): 3.4524016
• Log P: 3.454111
• Molar Refractivity: 65.0343 cm^3
• Polarizability: 22.857292 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false