2-(3-methylbutoxy)-5-(trifluoromethyl)aniline

• ChemBase ID: 19720
• Molecular Formular: C12H16F3NO
• Molecular Mass: 247.2567496
• Monoisotopic Mass: 247.1183988
• SMILES: C(c1cc(c(cc1)OCCC(C)C)N)(F)(F)F
• Canonical SMILES: CC(CCOc1ccc(cc1N)C(F)(F)F)C
• InChI: InChI=1S/C12H16F3NO/c1-8(2)5-6-17-11-4-3-9(7-10(11)16)12(13,14)15/h3-4,7-8H,5-6,16H2,1-2H3
• InChIKey: DKROSLQWYGIWOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methylbutoxy)-5-(trifluoromethyl)aniline
• IUPAC Traditional name: 2-(3-methylbutoxy)-5-(trifluoromethyl)aniline
• Synonyms: 2-(Isopentyloxy)-5-(trifluoromethyl)aniline

Database IDs

• MDL Number: MFCD08687954
• PubChem SID: 160983027
• PubChem CID: 26189350

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4719882
• LogD (pH = 7.4): 3.4753718
• Log P: 3.4754152
• Molar Refractivity: 61.6175 cm^3
• Polarizability: 22.433073 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