2-[5-fluoro-3-(2,4,5-trichlorophenyl)-2-pyridinyl]acetonitrile

C13H6Cl3FN2 — CID 133093945

IUPAC2-[5-fluoro-3-(2,4,5-trichlorophenyl)-2-pyridinyl]acetonitrile
SMILESN#CCc1ncc(F)cc1-c1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C13H6Cl3FN2/c14-10-5-12(16)11(15)4-8(10)9-3-7(17)6-19-13(9)1-2-18/h3-6H,1H2
InChIKeyRQWVUQXTMIATNI-UHFFFAOYSA-N
MW315.56 g/mol
LogP4.91
Rot. Bonds2

About 2-[5-fluoro-3-(2,4,5-trichlorophenyl)-2-pyridinyl]acetonitrile

2-[5-fluoro-3-(2,4,5-trichlorophenyl)-2-pyridinyl]acetonitrile (PubChem CID 133093945) has the molecular formula C13H6Cl3FN2 and a molecular weight of 315.56 g/mol. Its IUPAC name is 2-[5-fluoro-3-(2,4,5-trichlorophenyl)-2-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[5-fluoro-3-(2,4,5-trichlorophenyl)-2-pyridinyl]acetonitrile
PubChem CID133093945
Molecular FormulaC13H6Cl3FN2
Molecular Weight315.56 g/mol
Exact Mass313.96
IUPAC Name2-[5-fluoro-3-(2,4,5-trichlorophenyl)-2-pyridinyl]acetonitrile
SMILESN#CCc1ncc(F)cc1-c1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C13H6Cl3FN2/c14-10-5-12(16)11(15)4-8(10)9-3-7(17)6-19-13(9)1-2-18/h3-6H,1H2
InChIKeyRQWVUQXTMIATNI-UHFFFAOYSA-N
XLogP4.91
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.56
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-3-(2,4,5-trichlorophenyl)-2-pyridinyl]acetonitrile?
The IUPAC name of 2-[5-fluoro-3-(2,4,5-trichlorophenyl)-2-pyridinyl]acetonitrile (CID 133093945) is 2-[5-fluoro-3-(2,4,5-trichlorophenyl)-2-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[5-fluoro-3-(2,4,5-trichlorophenyl)-2-pyridinyl]acetonitrile?
The canonical SMILES for 2-[5-fluoro-3-(2,4,5-trichlorophenyl)-2-pyridinyl]acetonitrile is N#CCc1ncc(F)cc1-c1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 2-[5-fluoro-3-(2,4,5-trichlorophenyl)-2-pyridinyl]acetonitrile?
The InChIKey is RQWVUQXTMIATNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Cl3FN2/c14-10-5-12(16)11(15)4-8(10)9-3-7(17)6-19-13(9)1-2-18/h3-6H,1H2.
What are the key properties of 2-[5-fluoro-3-(2,4,5-trichlorophenyl)-2-pyridinyl]acetonitrile?
2-[5-fluoro-3-(2,4,5-trichlorophenyl)-2-pyridinyl]acetonitrile has a molecular weight of 315.56 g/mol, XLogP of 4.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-3-(2,4,5-trichlorophenyl)-2-pyridinyl]acetonitrile is sourced from PubChem (CID 133093945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).