N-cyclohexyl-2-nitro-4-(trifluoromethyl)aniline

• ChemBase ID: 229955
• Molecular Formular: C13H15F3N2O2
• Molecular Mass: 288.2656096
• Monoisotopic Mass: 288.10856239
• SMILES: c1([N+](=O)[O-])c(NC2CCCCC2)ccc(C(F)(F)F)c1
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1NC1CCCCC1)C(F)(F)F
• InChI: InChI=1S/C13H15F3N2O2/c14-13(15,16)9-6-7-11(12(8-9)18(19)20)17-10-4-2-1-3-5-10/h6-8,10,17H,1-5H2
• InChIKey: YSHMYXNNTXMCIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-2-nitro-4-(trifluoromethyl)aniline
• IUPAC Traditional name: N-cyclohexyl-2-nitro-4-(trifluoromethyl)aniline
• Synonyms: Cyclohexyl-(2-nitro-4-trifluoromethyl-phenyl)-amine

Database IDs

• CAS Number: 87815-78-9
• MDL Number: MFCD03656262
• PubChem SID: 164285865
• PubChem CID: 3853727

CALCULATED PROPERTIES

• Acid pKa: 12.857507
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.713127
• LogD (pH = 7.4): 4.713127
• Log P: 4.713127
• Molar Refractivity: 70.5644 cm^3
• Polarizability: 24.863821 Å^3
• Polar Surface Area: 57.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.281

Product Information

• Purity: 95%