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

• ChemBase ID: 19762
• Molecular Formular: C17H18F3NO
• Molecular Mass: 309.3261296
• Monoisotopic Mass: 309.13404886
• SMILES: C(c1cc(c(Oc2c(ccc(c2)C)C(C)C)cc1)N)(F)(F)F
• Canonical SMILES: Cc1ccc(c(c1)Oc1ccc(cc1N)C(F)(F)F)C(C)C
• InChI: InChI=1S/C17H18F3NO/c1-10(2)13-6-4-11(3)8-16(13)22-15-7-5-12(9-14(15)21)17(18,19)20/h4-10H,21H2,1-3H3
• InChIKey: NIFQQEGHPVQDNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08687975
• PubChem SID: 160983069
• PubChem CID: 26189395

CALCULATED PROPERTIES

• LogD (pH = 7.4): 5.2808833
• Log P: 5.280886
• Molar Refractivity: 82.2049 cm^3
• Polarizability: 29.984282 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false
• Acid pKa: 19.851027
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.2806497

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false