2-bromo-5-(trifluoromethyl)benzonitrile;2-(4,5-difluoro-2-isocyanophenyl)-5-(trifluoromethyl)benzonitrile;4,5-difluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

C36H22BBrF10N4O2 — CID 160713711

About 2-bromo-5-(trifluoromethyl)benzonitrile;2-(4,5-difluoro-2-isocyanophenyl)-5-(trifluoromethyl)benzonitrile;4,5-difluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

2-bromo-5-(trifluoromethyl)benzonitrile;2-(4,5-difluoro-2-isocyanophenyl)-5-(trifluoromethyl)benzonitrile;4,5-difluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile (PubChem CID 160713711) has the molecular formula C36H22BBrF10N4O2 and a molecular weight of 823.29 g/mol. Its IUPAC name is 2-bromo-5-(trifluoromethyl)benzonitrile;2-(4,5-difluoro-2-isocyanophenyl)-5-(trifluoromethyl)benzonitrile;4,5-difluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile.

Molecular Properties

• Compound Name: 2-bromo-5-(trifluoromethyl)benzonitrile;2-(4,5-difluoro-2-isocyanophenyl)-5-(trifluoromethyl)benzonitrile;4,5-difluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
• PubChem CID: 160713711
• Molecular Formula: C36H22BBrF10N4O2
• Molecular Weight: 823.29 g/mol
• Exact Mass: 822.09
• IUPAC Name: 2-bromo-5-(trifluoromethyl)benzonitrile;2-(4,5-difluoro-2-isocyanophenyl)-5-(trifluoromethyl)benzonitrile;4,5-difluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
• SMILES: CC1(C)OB(c2cc(F)c(F)cc2C#N)OC1(C)C.N#Cc1cc(C(F)(F)F)ccc1Br.[C-]#[N+]c1cc(F)c(F)cc1-c1ccc(C(F)(F)F)cc1C#N
• InChI: InChI=1S/C15H5F5N2.C13H14BF2NO2.C8H3BrF3N/c1-22-14-6-13(17)12(16)5-11(14)10-3-2-9(15(18,19)20)4-8(10)7-21;1-12(2)13(3,4)19-14(18-12)9-6-11(16)10(15)5-8(9)7-17;9-7-2-1-6(8(10,11)12)3-5(7)4-13/h2-6H;5-6H,1-4H3;1-3H
• InChIKey: RSEPLMOCZRZNFR-UHFFFAOYSA-N
• XLogP: 10.55
• TPSA: 94.19 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.29
LogP ≤ 5	10.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(trifluoromethyl)benzonitrile;2-(4,5-difluoro-2-isocyanophenyl)-5-(trifluoromethyl)benzonitrile;4,5-difluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?

The IUPAC name of 2-bromo-5-(trifluoromethyl)benzonitrile;2-(4,5-difluoro-2-isocyanophenyl)-5-(trifluoromethyl)benzonitrile;4,5-difluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile (CID 160713711) is 2-bromo-5-(trifluoromethyl)benzonitrile;2-(4,5-difluoro-2-isocyanophenyl)-5-(trifluoromethyl)benzonitrile;4,5-difluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile.

What is the SMILES notation for 2-bromo-5-(trifluoromethyl)benzonitrile;2-(4,5-difluoro-2-isocyanophenyl)-5-(trifluoromethyl)benzonitrile;4,5-difluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?

The canonical SMILES for 2-bromo-5-(trifluoromethyl)benzonitrile;2-(4,5-difluoro-2-isocyanophenyl)-5-(trifluoromethyl)benzonitrile;4,5-difluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile is CC1(C)OB(c2cc(F)c(F)cc2C#N)OC1(C)C.N#Cc1cc(C(F)(F)F)ccc1Br.[C-]#[N+]c1cc(F)c(F)cc1-c1ccc(C(F)(F)F)cc1C#N.

What is the InChIKey of 2-bromo-5-(trifluoromethyl)benzonitrile;2-(4,5-difluoro-2-isocyanophenyl)-5-(trifluoromethyl)benzonitrile;4,5-difluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?

The InChIKey is RSEPLMOCZRZNFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H5F5N2.C13H14BF2NO2.C8H3BrF3N/c1-22-14-6-13(17)12(16)5-11(14)10-3-2-9(15(18,19)20)4-8(10)7-21;1-12(2)13(3,4)19-14(18-12)9-6-11(16)10(15)5-8(9)7-17;9-7-2-1-6(8(10,11)12)3-5(7)4-13/h2-6H;5-6H,1-4H3;1-3H.

What are the key properties of 2-bromo-5-(trifluoromethyl)benzonitrile;2-(4,5-difluoro-2-isocyanophenyl)-5-(trifluoromethyl)benzonitrile;4,5-difluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?

2-bromo-5-(trifluoromethyl)benzonitrile;2-(4,5-difluoro-2-isocyanophenyl)-5-(trifluoromethyl)benzonitrile;4,5-difluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile has a molecular weight of 823.29 g/mol, XLogP of 10.55, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-5-(trifluoromethyl)benzonitrile;2-(4,5-difluoro-2-isocyanophenyl)-5-(trifluoromethyl)benzonitrile;4,5-difluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile is sourced from PubChem (CID 160713711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).