2-(propan-2-yloxy)-5-(trifluoromethyl)aniline

• ChemBase ID: 18251
• Molecular Formular: C10H12F3NO
• Molecular Mass: 219.2035896
• Monoisotopic Mass: 219.08709867
• SMILES: C(c1cc(c(OC(C)C)cc1)N)(F)(F)F
• Canonical SMILES: CC(Oc1ccc(cc1N)C(F)(F)F)C
• InChI: InChI=1S/C10H12F3NO/c1-6(2)15-9-4-3-7(5-8(9)14)10(11,12)13/h3-6H,14H2,1-2H3
• InChIKey: PTRMADBLPXBJBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-yloxy)-5-(trifluoromethyl)aniline
• IUPAC Traditional name: 2-isopropoxy-5-(trifluoromethyl)aniline
• Synonyms: 2-Isopropoxy-5-trifluoromethyl-phenylamine; [2-isopropoxy-5-(trifluoromethyl)phenyl]amine hydrochloride

Database IDs

• CAS Number: 121307-23-1
• MDL Number: MFCD00616961; MFCD02167205
• PubChem SID: 160981558
• PubChem CID: 2894792

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6351106
• LogD (pH = 7.4): 2.637845
• Log P: 2.63788
• Molar Refractivity: 52.3627 cm^3
• Polarizability: 18.816174 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