2-(4-bromophenoxy)-4-(trifluoromethyl)pyrimidine

• ChemBase ID: 100457
• Molecular Formular: C11H6BrF3N2O
• Molecular Mass: 319.0773496
• Monoisotopic Mass: 317.96155948
• SMILES: n1c(nc(cc1)C(F)(F)F)Oc1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)Oc1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C11H6BrF3N2O/c12-7-1-3-8(4-2-7)18-10-16-6-5-9(17-10)11(13,14)15/h1-6H
• InChIKey: ASUVFSFZQYQOSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromophenoxy)-4-(trifluoromethyl)pyrimidine
• IUPAC Traditional name: 2-(4-bromophenoxy)-4-(trifluoromethyl)pyrimidine
• Synonyms: 2-(4-Bromophenoxy)-4-(trifluoromethyl)pyrimidine 97%

Database IDs

• MDL Number: MFCD08235249
• PubChem SID: 162087443
• PubChem CID: 26986142

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.2612596
• LogD (pH = 7.4): 4.26126
• Log P: 4.26126
• Molar Refractivity: 62.1336 cm^3
• Polarizability: 23.153515 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant