2-(2-propoxyethoxy)-5-(trifluoromethyl)aniline

• ChemBase ID: 19735
• Molecular Formular: C12H16F3NO2
• Molecular Mass: 263.2561496
• Monoisotopic Mass: 263.11331342
• SMILES: C(c1cc(c(cc1)OCCOCCC)N)(F)(F)F
• Canonical SMILES: CCCOCCOc1ccc(cc1N)C(F)(F)F
• InChI: InChI=1S/C12H16F3NO2/c1-2-5-17-6-7-18-11-4-3-9(8-10(11)16)12(13,14)15/h3-4,8H,2,5-7,16H2,1H3
• InChIKey: NCSPVSRUKMQLBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-propoxyethoxy)-5-(trifluoromethyl)aniline
• IUPAC Traditional name: 2-(2-propoxyethoxy)-5-(trifluoromethyl)aniline
• Synonyms: 2-(2-Propoxyethoxy)-5-(trifluoromethyl)aniline

Database IDs

• MDL Number: MFCD08688516
• PubChem SID: 160983042
• PubChem CID: 26189370

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6936593
• LogD (pH = 7.4): 2.6968117
• Log P: 2.696852
• Molar Refractivity: 63.5114 cm^3
• Polarizability: 23.19998 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false