4-[2-methyl-5-(propan-2-yl)phenoxy]-2-(trifluoromethyl)aniline

• ChemBase ID: 20284
• Molecular Formular: C17H18F3NO
• Molecular Mass: 309.3261296
• Monoisotopic Mass: 309.13404886
• SMILES: c1(C(F)(F)F)c(ccc(Oc2cc(ccc2C)C(C)C)c1)N
• Canonical SMILES: CC(c1ccc(c(c1)Oc1ccc(c(c1)C(F)(F)F)N)C)C
• InChI: InChI=1S/C17H18F3NO/c1-10(2)12-5-4-11(3)16(8-12)22-13-6-7-15(21)14(9-13)17(18,19)20/h4-10H,21H2,1-3H3
• InChIKey: SKHDWWCMMOAXCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-methyl-5-(propan-2-yl)phenoxy]-2-(trifluoromethyl)aniline
• IUPAC Traditional name: 4-(5-isopropyl-2-methylphenoxy)-2-(trifluoromethyl)aniline
• Synonyms: 4-(5-Isopropyl-2-methylphenoxy)-2-(trifluoromethyl)aniline

Database IDs

• MDL Number: MFCD08687979
• PubChem SID: 160983591
• PubChem CID: 26189912

CALCULATED PROPERTIES

• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.2805166
• LogD (pH = 7.4): 5.2808814
• Log P: 5.280886
• Molar Refractivity: 82.2049 cm^3
• Polarizability: 29.983227 Å^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false