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

• ChemBase ID: 270937
• Molecular Formular: C10H13ClF3NO
• Molecular Mass: 255.6645296
• Monoisotopic Mass: 255.06377638
• SMILES: c1(C(F)(F)F)c(ccc(c1)OC(C)C)N.Cl
• Canonical SMILES: CC(Oc1ccc(c(c1)C(F)(F)F)N)C.Cl
• InChI: InChI=1S/C10H12F3NO.ClH/c1-6(2)15-7-3-4-9(14)8(5-7)10(11,12)13;/h3-6H,14H2,1-2H3;1H
• InChIKey: VTAOTDGBUOQVCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17977032
• PubChem SID: 164326847
• PubChem CID: 50988097

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.636384
• LogD (pH = 7.4): 2.6378613
• Log P: 2.63788
• Molar Refractivity: 52.3627 cm^3
• Polarizability: 18.815132 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179°C
• Hydrophobicity(logP): 3.178

Product Information

• Purity: 95%