2-chloro-5-fluoro-4-pyridin-4-ylbenzoyl chloride

C12H6Cl2FNO — CID 46317040

IUPAC2-chloro-5-fluoro-4-pyridin-4-ylbenzoyl chloride
SMILESO=C(Cl)c1cc(F)c(-c2ccncc2)cc1Cl
InChIInChI=1S/C12H6Cl2FNO/c13-10-5-8(7-1-3-16-4-2-7)11(15)6-9(10)12(14)17/h1-6H
InChIKeyLXBGSHFFQVKOKM-UHFFFAOYSA-N
MW270.09 g/mol
LogP3.92
Rot. Bonds2

About 2-chloro-5-fluoro-4-pyridin-4-ylbenzoyl chloride

2-chloro-5-fluoro-4-pyridin-4-ylbenzoyl chloride (PubChem CID 46317040) has the molecular formula C12H6Cl2FNO and a molecular weight of 270.09 g/mol. Its IUPAC name is 2-chloro-5-fluoro-4-pyridin-4-ylbenzoyl chloride.

Molecular Properties

Compound Name2-chloro-5-fluoro-4-pyridin-4-ylbenzoyl chloride
PubChem CID46317040
Molecular FormulaC12H6Cl2FNO
Molecular Weight270.09 g/mol
Exact Mass268.98
IUPAC Name2-chloro-5-fluoro-4-pyridin-4-ylbenzoyl chloride
SMILESO=C(Cl)c1cc(F)c(-c2ccncc2)cc1Cl
InChIInChI=1S/C12H6Cl2FNO/c13-10-5-8(7-1-3-16-4-2-7)11(15)6-9(10)12(14)17/h1-6H
InChIKeyLXBGSHFFQVKOKM-UHFFFAOYSA-N
XLogP3.92
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.09
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-fluoro-4-pyridin-4-ylbenzoyl chloride?
The IUPAC name of 2-chloro-5-fluoro-4-pyridin-4-ylbenzoyl chloride (CID 46317040) is 2-chloro-5-fluoro-4-pyridin-4-ylbenzoyl chloride.
What is the SMILES notation for 2-chloro-5-fluoro-4-pyridin-4-ylbenzoyl chloride?
The canonical SMILES for 2-chloro-5-fluoro-4-pyridin-4-ylbenzoyl chloride is O=C(Cl)c1cc(F)c(-c2ccncc2)cc1Cl.
What is the InChIKey of 2-chloro-5-fluoro-4-pyridin-4-ylbenzoyl chloride?
The InChIKey is LXBGSHFFQVKOKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Cl2FNO/c13-10-5-8(7-1-3-16-4-2-7)11(15)6-9(10)12(14)17/h1-6H.
What are the key properties of 2-chloro-5-fluoro-4-pyridin-4-ylbenzoyl chloride?
2-chloro-5-fluoro-4-pyridin-4-ylbenzoyl chloride has a molecular weight of 270.09 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-fluoro-4-pyridin-4-ylbenzoyl chloride is sourced from PubChem (CID 46317040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).