1-N-cyclohexyl-1-N-ethyl-4-(trifluoromethyl)benzene-1,2-diamine

• ChemBase ID: 47674
• Molecular Formular: C15H21F3N2
• Molecular Mass: 286.3358496
• Monoisotopic Mass: 286.16568334
• SMILES: C(c1cc(c(N(C2CCCCC2)CC)cc1)N)(F)(F)F
• Canonical SMILES: CCN(c1ccc(cc1N)C(F)(F)F)C1CCCCC1
• InChI: InChI=1S/C15H21F3N2/c1-2-20(12-6-4-3-5-7-12)14-9-8-11(10-13(14)19)15(16,17)18/h8-10,12H,2-7,19H2,1H3
• InChIKey: QRLCICLXYIDJPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-cyclohexyl-1-N-ethyl-4-(trifluoromethyl)benzene-1,2-diamine
• IUPAC Traditional name: 1-N-cyclohexyl-1-N-ethyl-4-(trifluoromethyl)benzene-1,2-diamine
• Synonyms: N~1~-Cyclohexyl-N~1~-ethyl-4-(trifluoromethyl)-1,2-benzenediamine

Database IDs

• MDL Number: MFCD12442716
• PubChem SID: 162052437
• PubChem CID: 29294785

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.135597
• LogD (pH = 7.4): 4.284028
• Log P: 4.2862906
• Molar Refractivity: 76.9235 cm^3
• Polarizability: 27.614527 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