2,4,5-trichloro-6-(3-fluoroanilino)pyridine-3-carbonitrile

C12H5Cl3FN3 — CID 706479

IUPAC2,4,5-trichloro-6-(3-fluoroanilino)pyridine-3-carbonitrile
SMILESN#Cc1c(Cl)nc(Nc2cccc(F)c2)c(Cl)c1Cl
InChIInChI=1S/C12H5Cl3FN3/c13-9-8(5-17)11(15)19-12(10(9)14)18-7-3-1-2-6(16)4-7/h1-4H,(H,18,19)
InChIKeyCSGUZMMNSFWJKD-UHFFFAOYSA-N
MW316.55 g/mol
LogP4.80
Rot. Bonds2

About 2,4,5-trichloro-6-(3-fluoroanilino)pyridine-3-carbonitrile

2,4,5-trichloro-6-(3-fluoroanilino)pyridine-3-carbonitrile (PubChem CID 706479) has the molecular formula C12H5Cl3FN3 and a molecular weight of 316.55 g/mol. Its IUPAC name is 2,4,5-trichloro-6-(3-fluoroanilino)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2,4,5-trichloro-6-(3-fluoroanilino)pyridine-3-carbonitrile
PubChem CID706479
Molecular FormulaC12H5Cl3FN3
Molecular Weight316.55 g/mol
Exact Mass314.95
IUPAC Name2,4,5-trichloro-6-(3-fluoroanilino)pyridine-3-carbonitrile
SMILESN#Cc1c(Cl)nc(Nc2cccc(F)c2)c(Cl)c1Cl
InChIInChI=1S/C12H5Cl3FN3/c13-9-8(5-17)11(15)19-12(10(9)14)18-7-3-1-2-6(16)4-7/h1-4H,(H,18,19)
InChIKeyCSGUZMMNSFWJKD-UHFFFAOYSA-N
XLogP4.80
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.55
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4,5-trichloro-6-(3-fluoroanilino)pyridine-3-carbonitrile?
The IUPAC name of 2,4,5-trichloro-6-(3-fluoroanilino)pyridine-3-carbonitrile (CID 706479) is 2,4,5-trichloro-6-(3-fluoroanilino)pyridine-3-carbonitrile.
What is the SMILES notation for 2,4,5-trichloro-6-(3-fluoroanilino)pyridine-3-carbonitrile?
The canonical SMILES for 2,4,5-trichloro-6-(3-fluoroanilino)pyridine-3-carbonitrile is N#Cc1c(Cl)nc(Nc2cccc(F)c2)c(Cl)c1Cl.
What is the InChIKey of 2,4,5-trichloro-6-(3-fluoroanilino)pyridine-3-carbonitrile?
The InChIKey is CSGUZMMNSFWJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5Cl3FN3/c13-9-8(5-17)11(15)19-12(10(9)14)18-7-3-1-2-6(16)4-7/h1-4H,(H,18,19).
What are the key properties of 2,4,5-trichloro-6-(3-fluoroanilino)pyridine-3-carbonitrile?
2,4,5-trichloro-6-(3-fluoroanilino)pyridine-3-carbonitrile has a molecular weight of 316.55 g/mol, XLogP of 4.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trichloro-6-(3-fluoroanilino)pyridine-3-carbonitrile is sourced from PubChem (CID 706479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).