3-bromopyridine;(4-cyano-3-fluorophenyl)boronic acid;2-fluoro-4-pyridin-3-ylbenzonitrile

C24H16BBrF2N4O2 — CID 160704289

IUPAC3-bromopyridine;(4-cyano-3-fluorophenyl)boronic acid;2-fluoro-4-pyridin-3-ylbenzonitrile
SMILESBrc1cccnc1.N#Cc1ccc(-c2cccnc2)cc1F.N#Cc1ccc(B(O)O)cc1F
InChIInChI=1S/C12H7FN2.C7H5BFNO2.C5H4BrN/c13-12-6-9(3-4-10(12)7-14)11-2-1-5-15-8-11;9-7-3-6(8(11)12)2-1-5(7)4-10;6-5-2-1-3-7-4-5/h1-6,8H;1-3,11-12H;1-4H
InChIKeyRRADSGMSQNJQNN-UHFFFAOYSA-N
MW521.13 g/mol
LogP3.98
Rot. Bonds2

About 3-bromopyridine;(4-cyano-3-fluorophenyl)boronic acid;2-fluoro-4-pyridin-3-ylbenzonitrile

3-bromopyridine;(4-cyano-3-fluorophenyl)boronic acid;2-fluoro-4-pyridin-3-ylbenzonitrile (PubChem CID 160704289) has the molecular formula C24H16BBrF2N4O2 and a molecular weight of 521.13 g/mol. Its IUPAC name is 3-bromopyridine;(4-cyano-3-fluorophenyl)boronic acid;2-fluoro-4-pyridin-3-ylbenzonitrile.

Molecular Properties

Compound Name3-bromopyridine;(4-cyano-3-fluorophenyl)boronic acid;2-fluoro-4-pyridin-3-ylbenzonitrile
PubChem CID160704289
Molecular FormulaC24H16BBrF2N4O2
Molecular Weight521.13 g/mol
Exact Mass520.05
IUPAC Name3-bromopyridine;(4-cyano-3-fluorophenyl)boronic acid;2-fluoro-4-pyridin-3-ylbenzonitrile
SMILESBrc1cccnc1.N#Cc1ccc(-c2cccnc2)cc1F.N#Cc1ccc(B(O)O)cc1F
InChIInChI=1S/C12H7FN2.C7H5BFNO2.C5H4BrN/c13-12-6-9(3-4-10(12)7-14)11-2-1-5-15-8-11;9-7-3-6(8(11)12)2-1-5(7)4-10;6-5-2-1-3-7-4-5/h1-6,8H;1-3,11-12H;1-4H
InChIKeyRRADSGMSQNJQNN-UHFFFAOYSA-N
XLogP3.98
TPSA113.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.13
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromopyridine;(4-cyano-3-fluorophenyl)boronic acid;2-fluoro-4-pyridin-3-ylbenzonitrile?
The IUPAC name of 3-bromopyridine;(4-cyano-3-fluorophenyl)boronic acid;2-fluoro-4-pyridin-3-ylbenzonitrile (CID 160704289) is 3-bromopyridine;(4-cyano-3-fluorophenyl)boronic acid;2-fluoro-4-pyridin-3-ylbenzonitrile.
What is the SMILES notation for 3-bromopyridine;(4-cyano-3-fluorophenyl)boronic acid;2-fluoro-4-pyridin-3-ylbenzonitrile?
The canonical SMILES for 3-bromopyridine;(4-cyano-3-fluorophenyl)boronic acid;2-fluoro-4-pyridin-3-ylbenzonitrile is Brc1cccnc1.N#Cc1ccc(-c2cccnc2)cc1F.N#Cc1ccc(B(O)O)cc1F.
What is the InChIKey of 3-bromopyridine;(4-cyano-3-fluorophenyl)boronic acid;2-fluoro-4-pyridin-3-ylbenzonitrile?
The InChIKey is RRADSGMSQNJQNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7FN2.C7H5BFNO2.C5H4BrN/c13-12-6-9(3-4-10(12)7-14)11-2-1-5-15-8-11;9-7-3-6(8(11)12)2-1-5(7)4-10;6-5-2-1-3-7-4-5/h1-6,8H;1-3,11-12H;1-4H.
What are the key properties of 3-bromopyridine;(4-cyano-3-fluorophenyl)boronic acid;2-fluoro-4-pyridin-3-ylbenzonitrile?
3-bromopyridine;(4-cyano-3-fluorophenyl)boronic acid;2-fluoro-4-pyridin-3-ylbenzonitrile has a molecular weight of 521.13 g/mol, XLogP of 3.98, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromopyridine;(4-cyano-3-fluorophenyl)boronic acid;2-fluoro-4-pyridin-3-ylbenzonitrile is sourced from PubChem (CID 160704289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).