2-(2,5-dimethylphenoxy)-5-(trifluoromethyl)aniline

• ChemBase ID: 19747
• Molecular Formular: C15H14F3NO
• Molecular Mass: 281.2729696
• Monoisotopic Mass: 281.10274873
• SMILES: C(c1cc(c(Oc2c(ccc(c2)C)C)cc1)N)(F)(F)F
• Canonical SMILES: Cc1ccc(c(c1)Oc1ccc(cc1N)C(F)(F)F)C
• InChI: InChI=1S/C15H14F3NO/c1-9-3-4-10(2)14(7-9)20-13-6-5-11(8-12(13)19)15(16,17)18/h3-8H,19H2,1-2H3
• InChIKey: UOITXKZEDUPSEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dimethylphenoxy)-5-(trifluoromethyl)aniline
• IUPAC Traditional name: 2-(2,5-dimethylphenoxy)-5-(trifluoromethyl)aniline
• Synonyms: 2-(2,5-Dimethylphenoxy)-5-(trifluoromethyl)aniline

Database IDs

• MDL Number: MFCD08687670
• PubChem SID: 160983054
• PubChem CID: 19627052

CALCULATED PROPERTIES

• Acid pKa: 19.85234
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.5490885
• LogD (pH = 7.4): 4.549296
• Log P: 4.5492983
• Molar Refractivity: 73.0553 cm^3
• Polarizability: 26.336573 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false