4-(2,3-dimethylphenoxy)-2-(trifluoromethyl)aniline

• ChemBase ID: 20282
• Molecular Formular: C15H14F3NO
• Molecular Mass: 281.2729696
• Monoisotopic Mass: 281.10274873
• SMILES: c1(C(F)(F)F)c(ccc(Oc2c(c(ccc2)C)C)c1)N
• Canonical SMILES: Nc1ccc(cc1C(F)(F)F)Oc1cccc(c1C)C
• InChI: InChI=1S/C15H14F3NO/c1-9-4-3-5-14(10(9)2)20-11-6-7-13(19)12(8-11)15(16,17)18/h3-8H,19H2,1-2H3
• InChIKey: GXIXHZSGVDXZBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,3-dimethylphenoxy)-2-(trifluoromethyl)aniline
• IUPAC Traditional name: 4-(2,3-dimethylphenoxy)-2-(trifluoromethyl)aniline
• Synonyms: 4-(2,3-Dimethylphenoxy)-2-(trifluoromethyl)aniline

Database IDs

• MDL Number: MFCD08687673
• PubChem SID: 160983589
• PubChem CID: 26189909

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.5488963
• LogD (pH = 7.4): 4.549293
• Log P: 4.5492983
• Molar Refractivity: 73.0553 cm^3
• Polarizability: 26.335793 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