2-butoxy-5-(trifluoromethyl)aniline

• ChemBase ID: 19724
• Molecular Formular: C11H14F3NO
• Molecular Mass: 233.2301696
• Monoisotopic Mass: 233.10274873
• SMILES: C(c1cc(c(cc1)OCCCC)N)(F)(F)F
• Canonical SMILES: CCCCOc1ccc(cc1N)C(F)(F)F
• InChI: InChI=1S/C11H14F3NO/c1-2-3-6-16-10-5-4-8(7-9(10)15)11(12,13)14/h4-5,7H,2-3,6,15H2,1H3
• InChIKey: DNNIFEKELMHESI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butoxy-5-(trifluoromethyl)aniline
• IUPAC Traditional name: 2-butoxy-5-(trifluoromethyl)aniline
• Synonyms: 2-Butoxy-5-(trifluoromethyl)aniline

Database IDs

• MDL Number: MFCD08687162
• PubChem SID: 160983031
• PubChem CID: 17605601

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.185248
• LogD (pH = 7.4): 3.1883564
• Log P: 3.188396
• Molar Refractivity: 57.0689 cm^3
• Polarizability: 20.622152 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false