4-bromo-2,5-difluorobenzonitrile;2,5-difluoro-4-pyridin-4-ylbenzonitrile;pyridin-4-ylboronic acid

C24H14BBrF4N4O2 — CID 159521369

IUPAC4-bromo-2,5-difluorobenzonitrile;2,5-difluoro-4-pyridin-4-ylbenzonitrile;pyridin-4-ylboronic acid
SMILESN#Cc1cc(F)c(-c2ccncc2)cc1F.N#Cc1cc(F)c(Br)cc1F.OB(O)c1ccncc1
InChIInChI=1S/C12H6F2N2.C7H2BrF2N.C5H6BNO2/c13-11-6-10(8-1-3-16-4-2-8)12(14)5-9(11)7-15;8-5-2-6(9)4(3-11)1-7(5)10;8-6(9)5-1-3-7-4-2-5/h1-6H;1-2H;1-4,8-9H
InChIKeyMBVNXYUBYRQVGO-UHFFFAOYSA-N
MW557.11 g/mol
LogP4.26
Rot. Bonds2

About 4-bromo-2,5-difluorobenzonitrile;2,5-difluoro-4-pyridin-4-ylbenzonitrile;pyridin-4-ylboronic acid

4-bromo-2,5-difluorobenzonitrile;2,5-difluoro-4-pyridin-4-ylbenzonitrile;pyridin-4-ylboronic acid (PubChem CID 159521369) has the molecular formula C24H14BBrF4N4O2 and a molecular weight of 557.11 g/mol. Its IUPAC name is 4-bromo-2,5-difluorobenzonitrile;2,5-difluoro-4-pyridin-4-ylbenzonitrile;pyridin-4-ylboronic acid.

Molecular Properties

Compound Name4-bromo-2,5-difluorobenzonitrile;2,5-difluoro-4-pyridin-4-ylbenzonitrile;pyridin-4-ylboronic acid
PubChem CID159521369
Molecular FormulaC24H14BBrF4N4O2
Molecular Weight557.11 g/mol
Exact Mass556.03
IUPAC Name4-bromo-2,5-difluorobenzonitrile;2,5-difluoro-4-pyridin-4-ylbenzonitrile;pyridin-4-ylboronic acid
SMILESN#Cc1cc(F)c(-c2ccncc2)cc1F.N#Cc1cc(F)c(Br)cc1F.OB(O)c1ccncc1
InChIInChI=1S/C12H6F2N2.C7H2BrF2N.C5H6BNO2/c13-11-6-10(8-1-3-16-4-2-8)12(14)5-9(11)7-15;8-5-2-6(9)4(3-11)1-7(5)10;8-6(9)5-1-3-7-4-2-5/h1-6H;1-2H;1-4,8-9H
InChIKeyMBVNXYUBYRQVGO-UHFFFAOYSA-N
XLogP4.26
TPSA113.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.11
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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4,5-dibromo-2-fluorobenzonitrile
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6-bromo-7-phenyl-1H-1,8-naphthyridin-2-one;7-phenyl-6-pyridin-4-yl-1H-1,8-naphthyridin-2-one;pyridin-4-ylboronic acid
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CID 90427411
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CID 58830628

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,5-difluorobenzonitrile;2,5-difluoro-4-pyridin-4-ylbenzonitrile;pyridin-4-ylboronic acid?
The IUPAC name of 4-bromo-2,5-difluorobenzonitrile;2,5-difluoro-4-pyridin-4-ylbenzonitrile;pyridin-4-ylboronic acid (CID 159521369) is 4-bromo-2,5-difluorobenzonitrile;2,5-difluoro-4-pyridin-4-ylbenzonitrile;pyridin-4-ylboronic acid.
What is the SMILES notation for 4-bromo-2,5-difluorobenzonitrile;2,5-difluoro-4-pyridin-4-ylbenzonitrile;pyridin-4-ylboronic acid?
The canonical SMILES for 4-bromo-2,5-difluorobenzonitrile;2,5-difluoro-4-pyridin-4-ylbenzonitrile;pyridin-4-ylboronic acid is N#Cc1cc(F)c(-c2ccncc2)cc1F.N#Cc1cc(F)c(Br)cc1F.OB(O)c1ccncc1.
What is the InChIKey of 4-bromo-2,5-difluorobenzonitrile;2,5-difluoro-4-pyridin-4-ylbenzonitrile;pyridin-4-ylboronic acid?
The InChIKey is MBVNXYUBYRQVGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F2N2.C7H2BrF2N.C5H6BNO2/c13-11-6-10(8-1-3-16-4-2-8)12(14)5-9(11)7-15;8-5-2-6(9)4(3-11)1-7(5)10;8-6(9)5-1-3-7-4-2-5/h1-6H;1-2H;1-4,8-9H.
What are the key properties of 4-bromo-2,5-difluorobenzonitrile;2,5-difluoro-4-pyridin-4-ylbenzonitrile;pyridin-4-ylboronic acid?
4-bromo-2,5-difluorobenzonitrile;2,5-difluoro-4-pyridin-4-ylbenzonitrile;pyridin-4-ylboronic acid has a molecular weight of 557.11 g/mol, XLogP of 4.26, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,5-difluorobenzonitrile;2,5-difluoro-4-pyridin-4-ylbenzonitrile;pyridin-4-ylboronic acid is sourced from PubChem (CID 159521369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).