4-[(2-methylpentyl)oxy]-2-(trifluoromethyl)aniline

• ChemBase ID: 20265
• Molecular Formular: C13H18F3NO
• Molecular Mass: 261.2833296
• Monoisotopic Mass: 261.13404886
• SMILES: c1(C(F)(F)F)c(ccc(c1)OCC(CCC)C)N
• Canonical SMILES: CCCC(COc1ccc(c(c1)C(F)(F)F)N)C
• InChI: InChI=1S/C13H18F3NO/c1-3-4-9(2)8-18-10-5-6-12(17)11(7-10)13(14,15)16/h5-7,9H,3-4,8,17H2,1-2H3
• InChIKey: YNTDFHUDDOKPTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-methylpentyl)oxy]-2-(trifluoromethyl)aniline
• IUPAC Traditional name: 4-[(2-methylpentyl)oxy]-2-(trifluoromethyl)aniline
• Synonyms: 4-[(2-Methylpentyl)oxy]-2-(trifluoromethyl)aniline

Database IDs

• MDL Number: MFCD08688306
• PubChem SID: 160983572
• PubChem CID: 45075279

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9961874
• LogD (pH = 7.4): 3.9979155
• Log P: 3.9979377
• Molar Refractivity: 66.1415 cm^3
• Polarizability: 24.247099 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false