2-(4-bromophenyl)-4-chloro-6-fluoroquinazoline

• ChemBase ID: 812104
• Molecular Formular: C14H7BrClFN2
• Molecular Mass: 337.5741832
• Monoisotopic Mass: 335.94651613
• SMILES: c1(ccc2nc(nc(c2c1)Cl)c1ccc(cc1)Br)F
• Canonical SMILES: Brc1ccc(cc1)c1nc(Cl)c2c(n1)ccc(c2)F
• InChI: InChI=1S/C14H7BrClFN2/c15-9-3-1-8(2-4-9)14-18-12-6-5-10(17)7-11(12)13(16)19-14/h1-7H
• InChIKey: OOTPXMSUGLFUQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromophenyl)-4-chloro-6-fluoroquinazoline
• IUPAC Traditional name: 2-(4-bromophenyl)-4-chloro-6-fluoroquinazoline
• Synonyms: 2-(4-BROMO-PHENYL)-4-CHLORO-6-FLUORO-QUINAZOLINE

Database IDs

• CAS Number: 881310-87-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.5623474
• LogD (pH = 7.4): 5.56235
• Log P: 5.56235
• Molar Refractivity: 87.9169 cm^3
• Polarizability: 30.657925 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%