2-chloro-5-fluoro-6-(2-fluoro-5-methylanilino)pyridine-3-carbonitrile

C13H8ClF2N3 — CID 167654468

IUPAC2-chloro-5-fluoro-6-(2-fluoro-5-methylanilino)pyridine-3-carbonitrile
SMILESCc1ccc(F)c(Nc2nc(Cl)c(C#N)cc2F)c1
InChIInChI=1S/C13H8ClF2N3/c1-7-2-3-9(15)11(4-7)18-13-10(16)5-8(6-17)12(14)19-13/h2-5H,1H3,(H,18,19)
InChIKeyHJLLTDKBCMPCEA-UHFFFAOYSA-N
MW279.68 g/mol
LogP3.94
Rot. Bonds2

About 2-chloro-5-fluoro-6-(2-fluoro-5-methylanilino)pyridine-3-carbonitrile

2-chloro-5-fluoro-6-(2-fluoro-5-methylanilino)pyridine-3-carbonitrile (PubChem CID 167654468) has the molecular formula C13H8ClF2N3 and a molecular weight of 279.68 g/mol. Its IUPAC name is 2-chloro-5-fluoro-6-(2-fluoro-5-methylanilino)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-chloro-5-fluoro-6-(2-fluoro-5-methylanilino)pyridine-3-carbonitrile
PubChem CID167654468
Molecular FormulaC13H8ClF2N3
Molecular Weight279.68 g/mol
Exact Mass279.04
IUPAC Name2-chloro-5-fluoro-6-(2-fluoro-5-methylanilino)pyridine-3-carbonitrile
SMILESCc1ccc(F)c(Nc2nc(Cl)c(C#N)cc2F)c1
InChIInChI=1S/C13H8ClF2N3/c1-7-2-3-9(15)11(4-7)18-13-10(16)5-8(6-17)12(14)19-13/h2-5H,1H3,(H,18,19)
InChIKeyHJLLTDKBCMPCEA-UHFFFAOYSA-N
XLogP3.94
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.68
LogP ≤ 53.94
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-chloro-5-fluoro-6-(2-fluoro-5-methylanilino)pyridine-3-carbonitrile?
The IUPAC name of 2-chloro-5-fluoro-6-(2-fluoro-5-methylanilino)pyridine-3-carbonitrile (CID 167654468) is 2-chloro-5-fluoro-6-(2-fluoro-5-methylanilino)pyridine-3-carbonitrile.
What is the SMILES notation for 2-chloro-5-fluoro-6-(2-fluoro-5-methylanilino)pyridine-3-carbonitrile?
The canonical SMILES for 2-chloro-5-fluoro-6-(2-fluoro-5-methylanilino)pyridine-3-carbonitrile is Cc1ccc(F)c(Nc2nc(Cl)c(C#N)cc2F)c1.
What is the InChIKey of 2-chloro-5-fluoro-6-(2-fluoro-5-methylanilino)pyridine-3-carbonitrile?
The InChIKey is HJLLTDKBCMPCEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF2N3/c1-7-2-3-9(15)11(4-7)18-13-10(16)5-8(6-17)12(14)19-13/h2-5H,1H3,(H,18,19).
What are the key properties of 2-chloro-5-fluoro-6-(2-fluoro-5-methylanilino)pyridine-3-carbonitrile?
2-chloro-5-fluoro-6-(2-fluoro-5-methylanilino)pyridine-3-carbonitrile has a molecular weight of 279.68 g/mol, XLogP of 3.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-fluoro-6-(2-fluoro-5-methylanilino)pyridine-3-carbonitrile is sourced from PubChem (CID 167654468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).