8-bromo-2-chloro-6-fluoroquinazoline;(E)-3-[4-(2-chloro-6-fluoroquinazolin-8-yl)-3,5-dimethylphenyl]prop-2-enenitrile;(E)-3-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enenitrile

C44H38BBrCl2F2N6O2 — CID 157351571

About 8-bromo-2-chloro-6-fluoroquinazoline;(E)-3-[4-(2-chloro-6-fluoroquinazolin-8-yl)-3,5-dimethylphenyl]prop-2-enenitrile;(E)-3-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enenitrile

8-bromo-2-chloro-6-fluoroquinazoline;(E)-3-[4-(2-chloro-6-fluoroquinazolin-8-yl)-3,5-dimethylphenyl]prop-2-enenitrile;(E)-3-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enenitrile (PubChem CID 157351571) has the molecular formula C44H38BBrCl2F2N6O2 and a molecular weight of 882.45 g/mol. Its IUPAC name is 8-bromo-2-chloro-6-fluoroquinazoline;(E)-3-[4-(2-chloro-6-fluoroquinazolin-8-yl)-3,5-dimethylphenyl]prop-2-enenitrile;(E)-3-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enenitrile.

Molecular Properties

• Compound Name: 8-bromo-2-chloro-6-fluoroquinazoline;(E)-3-[4-(2-chloro-6-fluoroquinazolin-8-yl)-3,5-dimethylphenyl]prop-2-enenitrile;(E)-3-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enenitrile
• PubChem CID: 157351571
• Molecular Formula: C44H38BBrCl2F2N6O2
• Molecular Weight: 882.45 g/mol
• Exact Mass: 880.17
• IUPAC Name: 8-bromo-2-chloro-6-fluoroquinazoline;(E)-3-[4-(2-chloro-6-fluoroquinazolin-8-yl)-3,5-dimethylphenyl]prop-2-enenitrile;(E)-3-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enenitrile
• SMILES: Cc1cc(/C=C/C#N)cc(C)c1-c1cc(F)cc2cnc(Cl)nc12.Cc1cc(/C=C/C#N)cc(C)c1B1OC(C)(C)C(C)(C)O1.Fc1cc(Br)c2nc(Cl)ncc2c1
• InChI: InChI=1S/C19H13ClFN3.C17H22BNO2.C8H3BrClFN2/c1-11-6-13(4-3-5-22)7-12(2)17(11)16-9-15(21)8-14-10-23-19(20)24-18(14)16;1-12-10-14(8-7-9-19)11-13(2)15(12)18-20-16(3,4)17(5,6)21-18;9-6-2-5(11)1-4-3-12-8(10)13-7(4)6/h3-4,6-10H,1-2H3;7-8,10-11H,1-6H3;1-3H/b4-3+;8-7+
• InChIKey: BHPDROBQXGYKHA-YCDIVDFASA-N
• XLogP: 11.57
• TPSA: 117.60 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	882.45
LogP ≤ 5	11.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-bromo-2-chloro-6-fluoroquinazoline;(E)-3-[4-(2-chloro-6-fluoroquinazolin-8-yl)-3,5-dimethylphenyl]prop-2-enenitrile;(E)-3-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enenitrile?

The IUPAC name of 8-bromo-2-chloro-6-fluoroquinazoline;(E)-3-[4-(2-chloro-6-fluoroquinazolin-8-yl)-3,5-dimethylphenyl]prop-2-enenitrile;(E)-3-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enenitrile (CID 157351571) is 8-bromo-2-chloro-6-fluoroquinazoline;(E)-3-[4-(2-chloro-6-fluoroquinazolin-8-yl)-3,5-dimethylphenyl]prop-2-enenitrile;(E)-3-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enenitrile.

What is the SMILES notation for 8-bromo-2-chloro-6-fluoroquinazoline;(E)-3-[4-(2-chloro-6-fluoroquinazolin-8-yl)-3,5-dimethylphenyl]prop-2-enenitrile;(E)-3-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enenitrile?

The canonical SMILES for 8-bromo-2-chloro-6-fluoroquinazoline;(E)-3-[4-(2-chloro-6-fluoroquinazolin-8-yl)-3,5-dimethylphenyl]prop-2-enenitrile;(E)-3-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enenitrile is Cc1cc(/C=C/C#N)cc(C)c1-c1cc(F)cc2cnc(Cl)nc12.Cc1cc(/C=C/C#N)cc(C)c1B1OC(C)(C)C(C)(C)O1.Fc1cc(Br)c2nc(Cl)ncc2c1.

What is the InChIKey of 8-bromo-2-chloro-6-fluoroquinazoline;(E)-3-[4-(2-chloro-6-fluoroquinazolin-8-yl)-3,5-dimethylphenyl]prop-2-enenitrile;(E)-3-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enenitrile?

The InChIKey is BHPDROBQXGYKHA-YCDIVDFASA-N. The full InChI is InChI=1S/C19H13ClFN3.C17H22BNO2.C8H3BrClFN2/c1-11-6-13(4-3-5-22)7-12(2)17(11)16-9-15(21)8-14-10-23-19(20)24-18(14)16;1-12-10-14(8-7-9-19)11-13(2)15(12)18-20-16(3,4)17(5,6)21-18;9-6-2-5(11)1-4-3-12-8(10)13-7(4)6/h3-4,6-10H,1-2H3;7-8,10-11H,1-6H3;1-3H/b4-3+;8-7+;.

What are the key properties of 8-bromo-2-chloro-6-fluoroquinazoline;(E)-3-[4-(2-chloro-6-fluoroquinazolin-8-yl)-3,5-dimethylphenyl]prop-2-enenitrile;(E)-3-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enenitrile?

8-bromo-2-chloro-6-fluoroquinazoline;(E)-3-[4-(2-chloro-6-fluoroquinazolin-8-yl)-3,5-dimethylphenyl]prop-2-enenitrile;(E)-3-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enenitrile has a molecular weight of 882.45 g/mol, XLogP of 11.57, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-bromo-2-chloro-6-fluoroquinazoline;(E)-3-[4-(2-chloro-6-fluoroquinazolin-8-yl)-3,5-dimethylphenyl]prop-2-enenitrile;(E)-3-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enenitrile is sourced from PubChem (CID 157351571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).