4-(propan-2-yloxy)-3-(trifluoromethyl)aniline

• ChemBase ID: 308004
• Molecular Formular: C10H12F3NO
• Molecular Mass: 219.2035896
• Monoisotopic Mass: 219.08709867
• SMILES: c1(C(F)(F)F)c(OC(C)C)ccc(c1)N
• Canonical SMILES: CC(Oc1ccc(cc1C(F)(F)F)N)C
• InChI: InChI=1S/C10H12F3NO/c1-6(2)15-9-4-3-7(14)5-8(9)10(11,12)13/h3-6H,14H2,1-2H3
• InChIKey: SQZVIBGPQPZUCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(propan-2-yloxy)-3-(trifluoromethyl)aniline
• IUPAC Traditional name: 4-isopropoxy-3-(trifluoromethyl)aniline
• Synonyms: 4-isopropoxy-3-(trifluoromethyl)aniline

Database IDs

• CAS Number: 70338-45-3
• MDL Number: MFCD11053900

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6213896
• LogD (pH = 7.4): 2.6376684
• Log P: 2.63788
• Molar Refractivity: 52.3627 cm^3
• Polarizability: 18.814999 Å^3
• Polar Surface Area: 35.25 Å^2