3,5,6-trichloro-N-[1-(2-fluorophenyl)ethylideneamino]pyridin-2-amine

C13H9Cl3FN3 — CID 4666479

IUPAC3,5,6-trichloro-N-[1-(2-fluorophenyl)ethylideneamino]pyridin-2-amine
SMILESCC(=NNc1nc(Cl)c(Cl)cc1Cl)c1ccccc1F
InChIInChI=1S/C13H9Cl3FN3/c1-7(8-4-2-3-5-11(8)17)19-20-13-10(15)6-9(14)12(16)18-13/h2-6H,1H3,(H,18,20)
InChIKeyYNHRADUBKXTIRZ-UHFFFAOYSA-N
MW332.59 g/mol
LogP5.02
Rot. Bonds3

About 3,5,6-trichloro-N-[1-(2-fluorophenyl)ethylideneamino]pyridin-2-amine

3,5,6-trichloro-N-[1-(2-fluorophenyl)ethylideneamino]pyridin-2-amine (PubChem CID 4666479) has the molecular formula C13H9Cl3FN3 and a molecular weight of 332.59 g/mol. Its IUPAC name is 3,5,6-trichloro-N-[1-(2-fluorophenyl)ethylideneamino]pyridin-2-amine.

Molecular Properties

Compound Name3,5,6-trichloro-N-[1-(2-fluorophenyl)ethylideneamino]pyridin-2-amine
PubChem CID4666479
Molecular FormulaC13H9Cl3FN3
Molecular Weight332.59 g/mol
Exact Mass330.98
IUPAC Name3,5,6-trichloro-N-[1-(2-fluorophenyl)ethylideneamino]pyridin-2-amine
SMILESCC(=NNc1nc(Cl)c(Cl)cc1Cl)c1ccccc1F
InChIInChI=1S/C13H9Cl3FN3/c1-7(8-4-2-3-5-11(8)17)19-20-13-10(15)6-9(14)12(16)18-13/h2-6H,1H3,(H,18,20)
InChIKeyYNHRADUBKXTIRZ-UHFFFAOYSA-N
XLogP5.02
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.59
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5,6-trichloro-N-[1-(2-fluorophenyl)ethylideneamino]pyridin-2-amine?
The IUPAC name of 3,5,6-trichloro-N-[1-(2-fluorophenyl)ethylideneamino]pyridin-2-amine (CID 4666479) is 3,5,6-trichloro-N-[1-(2-fluorophenyl)ethylideneamino]pyridin-2-amine.
What is the SMILES notation for 3,5,6-trichloro-N-[1-(2-fluorophenyl)ethylideneamino]pyridin-2-amine?
The canonical SMILES for 3,5,6-trichloro-N-[1-(2-fluorophenyl)ethylideneamino]pyridin-2-amine is CC(=NNc1nc(Cl)c(Cl)cc1Cl)c1ccccc1F.
What is the InChIKey of 3,5,6-trichloro-N-[1-(2-fluorophenyl)ethylideneamino]pyridin-2-amine?
The InChIKey is YNHRADUBKXTIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl3FN3/c1-7(8-4-2-3-5-11(8)17)19-20-13-10(15)6-9(14)12(16)18-13/h2-6H,1H3,(H,18,20).
What are the key properties of 3,5,6-trichloro-N-[1-(2-fluorophenyl)ethylideneamino]pyridin-2-amine?
3,5,6-trichloro-N-[1-(2-fluorophenyl)ethylideneamino]pyridin-2-amine has a molecular weight of 332.59 g/mol, XLogP of 5.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,6-trichloro-N-[1-(2-fluorophenyl)ethylideneamino]pyridin-2-amine is sourced from PubChem (CID 4666479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).