4-[2-(3-chloro-4-ethenylphenyl)-3-pyridinyl]-2-fluorobenzonitrile

C20H12ClFN2 — CID 123956832

IUPAC4-[2-(3-chloro-4-ethenylphenyl)-3-pyridinyl]-2-fluorobenzonitrile
SMILESC=Cc1ccc(-c2ncccc2-c2ccc(C#N)c(F)c2)cc1Cl
InChIInChI=1S/C20H12ClFN2/c1-2-13-5-7-15(10-18(13)21)20-17(4-3-9-24-20)14-6-8-16(12-23)19(22)11-14/h2-11H,1H2
InChIKeyVOPDXMHKURQXLY-UHFFFAOYSA-N
MW334.78 g/mol
LogP5.72
Rot. Bonds3

About 4-[2-(3-chloro-4-ethenylphenyl)-3-pyridinyl]-2-fluorobenzonitrile

4-[2-(3-chloro-4-ethenylphenyl)-3-pyridinyl]-2-fluorobenzonitrile (PubChem CID 123956832) has the molecular formula C20H12ClFN2 and a molecular weight of 334.78 g/mol. Its IUPAC name is 4-[2-(3-chloro-4-ethenylphenyl)-3-pyridinyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[2-(3-chloro-4-ethenylphenyl)-3-pyridinyl]-2-fluorobenzonitrile
PubChem CID123956832
Molecular FormulaC20H12ClFN2
Molecular Weight334.78 g/mol
Exact Mass334.07
IUPAC Name4-[2-(3-chloro-4-ethenylphenyl)-3-pyridinyl]-2-fluorobenzonitrile
SMILESC=Cc1ccc(-c2ncccc2-c2ccc(C#N)c(F)c2)cc1Cl
InChIInChI=1S/C20H12ClFN2/c1-2-13-5-7-15(10-18(13)21)20-17(4-3-9-24-20)14-6-8-16(12-23)19(22)11-14/h2-11H,1H2
InChIKeyVOPDXMHKURQXLY-UHFFFAOYSA-N
XLogP5.72
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.78
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-chloro-4-ethenylphenyl)-3-pyridinyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[2-(3-chloro-4-ethenylphenyl)-3-pyridinyl]-2-fluorobenzonitrile (CID 123956832) is 4-[2-(3-chloro-4-ethenylphenyl)-3-pyridinyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[2-(3-chloro-4-ethenylphenyl)-3-pyridinyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[2-(3-chloro-4-ethenylphenyl)-3-pyridinyl]-2-fluorobenzonitrile is C=Cc1ccc(-c2ncccc2-c2ccc(C#N)c(F)c2)cc1Cl.
What is the InChIKey of 4-[2-(3-chloro-4-ethenylphenyl)-3-pyridinyl]-2-fluorobenzonitrile?
The InChIKey is VOPDXMHKURQXLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClFN2/c1-2-13-5-7-15(10-18(13)21)20-17(4-3-9-24-20)14-6-8-16(12-23)19(22)11-14/h2-11H,1H2.
What are the key properties of 4-[2-(3-chloro-4-ethenylphenyl)-3-pyridinyl]-2-fluorobenzonitrile?
4-[2-(3-chloro-4-ethenylphenyl)-3-pyridinyl]-2-fluorobenzonitrile has a molecular weight of 334.78 g/mol, XLogP of 5.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-chloro-4-ethenylphenyl)-3-pyridinyl]-2-fluorobenzonitrile is sourced from PubChem (CID 123956832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).