2,4,5-trichloro-6-[4-(trifluoromethyl)anilino]pyridine-3-carbonitrile

C13H5Cl3F3N3 — CID 21234722

IUPAC2,4,5-trichloro-6-[4-(trifluoromethyl)anilino]pyridine-3-carbonitrile
SMILESN#Cc1c(Cl)nc(Nc2ccc(C(F)(F)F)cc2)c(Cl)c1Cl
InChIInChI=1S/C13H5Cl3F3N3/c14-9-8(5-20)11(16)22-12(10(9)15)21-7-3-1-6(2-4-7)13(17,18)19/h1-4H,(H,21,22)
InChIKeyUNTARWUYCANRNP-UHFFFAOYSA-N
MW366.56 g/mol
LogP5.68
Rot. Bonds2

About 2,4,5-trichloro-6-[4-(trifluoromethyl)anilino]pyridine-3-carbonitrile

2,4,5-trichloro-6-[4-(trifluoromethyl)anilino]pyridine-3-carbonitrile (PubChem CID 21234722) has the molecular formula C13H5Cl3F3N3 and a molecular weight of 366.56 g/mol. Its IUPAC name is 2,4,5-trichloro-6-[4-(trifluoromethyl)anilino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2,4,5-trichloro-6-[4-(trifluoromethyl)anilino]pyridine-3-carbonitrile
PubChem CID21234722
Molecular FormulaC13H5Cl3F3N3
Molecular Weight366.56 g/mol
Exact Mass364.95
IUPAC Name2,4,5-trichloro-6-[4-(trifluoromethyl)anilino]pyridine-3-carbonitrile
SMILESN#Cc1c(Cl)nc(Nc2ccc(C(F)(F)F)cc2)c(Cl)c1Cl
InChIInChI=1S/C13H5Cl3F3N3/c14-9-8(5-20)11(16)22-12(10(9)15)21-7-3-1-6(2-4-7)13(17,18)19/h1-4H,(H,21,22)
InChIKeyUNTARWUYCANRNP-UHFFFAOYSA-N
XLogP5.68
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.56
LogP ≤ 55.68
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-[4-(trifluoromethyl)anilino]pyridine-3-carbonitrile?
The IUPAC name of 2,4,5-trichloro-6-[4-(trifluoromethyl)anilino]pyridine-3-carbonitrile (CID 21234722) is 2,4,5-trichloro-6-[4-(trifluoromethyl)anilino]pyridine-3-carbonitrile.
What is the SMILES notation for 2,4,5-trichloro-6-[4-(trifluoromethyl)anilino]pyridine-3-carbonitrile?
The canonical SMILES for 2,4,5-trichloro-6-[4-(trifluoromethyl)anilino]pyridine-3-carbonitrile is N#Cc1c(Cl)nc(Nc2ccc(C(F)(F)F)cc2)c(Cl)c1Cl.
What is the InChIKey of 2,4,5-trichloro-6-[4-(trifluoromethyl)anilino]pyridine-3-carbonitrile?
The InChIKey is UNTARWUYCANRNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5Cl3F3N3/c14-9-8(5-20)11(16)22-12(10(9)15)21-7-3-1-6(2-4-7)13(17,18)19/h1-4H,(H,21,22).
What are the key properties of 2,4,5-trichloro-6-[4-(trifluoromethyl)anilino]pyridine-3-carbonitrile?
2,4,5-trichloro-6-[4-(trifluoromethyl)anilino]pyridine-3-carbonitrile has a molecular weight of 366.56 g/mol, XLogP of 5.68, 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-[4-(trifluoromethyl)anilino]pyridine-3-carbonitrile is sourced from PubChem (CID 21234722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).