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

• ChemBase ID: 47671
• Molecular Formular: C14H19F3N2
• Molecular Mass: 272.3092696
• Monoisotopic Mass: 272.15003328
• SMILES: C(c1cc(c(N(C2CCCCC2)C)cc1)N)(F)(F)F
• Canonical SMILES: CN(c1ccc(cc1N)C(F)(F)F)C1CCCCC1
• InChI: InChI=1S/C14H19F3N2/c1-19(11-5-3-2-4-6-11)13-8-7-10(9-12(13)18)14(15,16)17/h7-9,11H,2-6,18H2,1H3
• InChIKey: YUUCAPFOMMGTHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12616226
• PubChem SID: 162052434
• PubChem CID: 29030906

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8630211
• LogD (pH = 7.4): 3.9285793
• Log P: 3.9294827
• Molar Refractivity: 72.1749 cm^3
• Polarizability: 25.792482 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false