6-bromo-4-chloro-2-(trifluoromethyl)quinazoline

• ChemBase ID: 269724
• Molecular Formular: C9H3BrClF3N2
• Molecular Mass: 311.4857296
• Monoisotopic Mass: 309.91202245
• SMILES: c1(nc(c2c(n1)ccc(c2)Br)Cl)C(F)(F)F
• Canonical SMILES: Brc1ccc2c(c1)c(Cl)nc(n2)C(F)(F)F
• InChI: InChI=1S/C9H3BrClF3N2/c10-4-1-2-6-5(3-4)7(11)16-8(15-6)9(12,13)14/h1-3H
• InChIKey: JZFWFSWPWLDAII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-4-chloro-2-(trifluoromethyl)quinazoline
• IUPAC Traditional name: 6-bromo-4-chloro-2-(trifluoromethyl)quinazoline
• Synonyms: 6-bromo-4-chloro-2-(trifluoromethyl)quinazoline

Database IDs

• MDL Number: MFCD06657213
• PubChem SID: 164325634
• PubChem CID: 16770312

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.6367483
• LogD (pH = 7.4): 4.6367483
• Log P: 4.6367483
• Molar Refractivity: 57.924 cm^3
• Polarizability: 22.251171 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101 - 103°C
• Hydrophobicity(logP): 3.615

Product Information

• Purity: 95%