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

• ChemBase ID: 98352
• Molecular Formular: C10H11F3N2O3
• Molecular Mass: 264.2011496
• Monoisotopic Mass: 264.07217688
• SMILES: FC(c1cc(c(cc1)NCCOC)[N+](=O)[O-])(F)F
• Canonical SMILES: COCCNc1ccc(cc1[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C10H11F3N2O3/c1-18-5-4-14-8-3-2-7(10(11,12)13)6-9(8)15(16)17/h2-3,6,14H,4-5H2,1H3
• InChIKey: KYEGXXPRPYEOEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-2-nitro-4-(trifluoromethyl)aniline
• IUPAC Traditional name: N-(2-methoxyethyl)-2-nitro-4-(trifluoromethyl)aniline
• Synonyms: 4-(2-Methoxyethylamino)-3-nitrobenzotrifluoride

Database IDs

• MDL Number: MFCD00798374
• PubChem SID: 162084790
• PubChem CID: 2775260

CALCULATED PROPERTIES

• Acid pKa: 14.006434
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8668811
• LogD (pH = 7.4): 2.866881
• Log P: 2.8668811
• Molar Refractivity: 60.5937 cm^3
• Polarizability: 20.947165 Å^3
• Polar Surface Area: 67.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant