4,5,6-trichloro-3-fluoropyridine-2-carbonitrile

C6Cl3FN2 — CID 21270488

IUPAC4,5,6-trichloro-3-fluoropyridine-2-carbonitrile
SMILESN#Cc1nc(Cl)c(Cl)c(Cl)c1F
InChIInChI=1S/C6Cl3FN2/c7-3-4(8)6(9)12-2(1-11)5(3)10
InChIKeyOSCWYZCLUBKDMA-UHFFFAOYSA-N
MW225.44 g/mol
LogP3.05
Rot. Bonds

About 4,5,6-trichloro-3-fluoropyridine-2-carbonitrile

4,5,6-trichloro-3-fluoropyridine-2-carbonitrile (PubChem CID 21270488) has the molecular formula C6Cl3FN2 and a molecular weight of 225.44 g/mol. Its IUPAC name is 4,5,6-trichloro-3-fluoropyridine-2-carbonitrile.

Molecular Properties

Compound Name4,5,6-trichloro-3-fluoropyridine-2-carbonitrile
PubChem CID21270488
Molecular FormulaC6Cl3FN2
Molecular Weight225.44 g/mol
Exact Mass223.91
IUPAC Name4,5,6-trichloro-3-fluoropyridine-2-carbonitrile
SMILESN#Cc1nc(Cl)c(Cl)c(Cl)c1F
InChIInChI=1S/C6Cl3FN2/c7-3-4(8)6(9)12-2(1-11)5(3)10
InChIKeyOSCWYZCLUBKDMA-UHFFFAOYSA-N
XLogP3.05
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.44
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4,5,6-trichloro-3-fluoropyridine-2-carbonitrile?
The IUPAC name of 4,5,6-trichloro-3-fluoropyridine-2-carbonitrile (CID 21270488) is 4,5,6-trichloro-3-fluoropyridine-2-carbonitrile.
What is the SMILES notation for 4,5,6-trichloro-3-fluoropyridine-2-carbonitrile?
The canonical SMILES for 4,5,6-trichloro-3-fluoropyridine-2-carbonitrile is N#Cc1nc(Cl)c(Cl)c(Cl)c1F.
What is the InChIKey of 4,5,6-trichloro-3-fluoropyridine-2-carbonitrile?
The InChIKey is OSCWYZCLUBKDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6Cl3FN2/c7-3-4(8)6(9)12-2(1-11)5(3)10.
What are the key properties of 4,5,6-trichloro-3-fluoropyridine-2-carbonitrile?
4,5,6-trichloro-3-fluoropyridine-2-carbonitrile has a molecular weight of 225.44 g/mol, XLogP of 3.05, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6-trichloro-3-fluoropyridine-2-carbonitrile is sourced from PubChem (CID 21270488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).