1-bromo-4-(propan-2-yloxy)-2-(trifluoromethyl)benzene

• ChemBase ID: 95450
• Molecular Formular: C10H10BrF3O
• Molecular Mass: 283.0850096
• Monoisotopic Mass: 281.9867116
• SMILES: FC(c1c(ccc(c1)OC(C)C)Br)(F)F
• Canonical SMILES: CC(Oc1ccc(c(c1)C(F)(F)F)Br)C
• InChI: InChI=1S/C10H10BrF3O/c1-6(2)15-7-3-4-9(11)8(5-7)10(12,13)14/h3-6H,1-2H3
• InChIKey: KWASTTIZCDIKML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-(propan-2-yloxy)-2-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-bromo-4-isopropoxy-2-(trifluoromethyl)benzene
• Synonyms: 2-Bromo-5-isopropoxybenzotrifluoride

Database IDs

• MDL Number: MFCD08059529
• PubChem SID: 162082099
• PubChem CID: 26985584

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.2355585
• LogD (pH = 7.4): 4.2355585
• Log P: 4.2355585
• Molar Refractivity: 55.2851 cm^3
• Polarizability: 20.7358 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true