4-[2-[[2,4-bis(difluoromethoxy)phenyl]methylidene]hydrazinyl]-3,5,6-trichloropyridine-2-carboxylic acid

C15H8Cl3F4N3O4 — CID 3619407

IUPAC4-[2-[[2,4-bis(difluoromethoxy)phenyl]methylidene]hydrazinyl]-3,5,6-trichloropyridine-2-carboxylic acid
SMILESO=C(O)c1nc(Cl)c(Cl)c(NN=Cc2ccc(OC(F)F)cc2OC(F)F)c1Cl
InChIInChI=1S/C15H8Cl3F4N3O4/c16-8-10(9(17)12(18)24-11(8)13(26)27)25-23-4-5-1-2-6(28-14(19)20)3-7(5)29-15(21)22/h1-4,14-15H,(H,24,25)(H,26,27)
InChIKeyGEDDOLAQZQXCDK-UHFFFAOYSA-N
MW476.60 g/mol
LogP5.39
Rot. Bonds8

About 4-[2-[[2,4-bis(difluoromethoxy)phenyl]methylidene]hydrazinyl]-3,5,6-trichloropyridine-2-carboxylic acid

4-[2-[[2,4-bis(difluoromethoxy)phenyl]methylidene]hydrazinyl]-3,5,6-trichloropyridine-2-carboxylic acid (PubChem CID 3619407) has the molecular formula C15H8Cl3F4N3O4 and a molecular weight of 476.60 g/mol. Its IUPAC name is 4-[2-[[2,4-bis(difluoromethoxy)phenyl]methylidene]hydrazinyl]-3,5,6-trichloropyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-[[2,4-bis(difluoromethoxy)phenyl]methylidene]hydrazinyl]-3,5,6-trichloropyridine-2-carboxylic acid
PubChem CID3619407
Molecular FormulaC15H8Cl3F4N3O4
Molecular Weight476.60 g/mol
Exact Mass474.95
IUPAC Name4-[2-[[2,4-bis(difluoromethoxy)phenyl]methylidene]hydrazinyl]-3,5,6-trichloropyridine-2-carboxylic acid
SMILESO=C(O)c1nc(Cl)c(Cl)c(NN=Cc2ccc(OC(F)F)cc2OC(F)F)c1Cl
InChIInChI=1S/C15H8Cl3F4N3O4/c16-8-10(9(17)12(18)24-11(8)13(26)27)25-23-4-5-1-2-6(28-14(19)20)3-7(5)29-15(21)22/h1-4,14-15H,(H,24,25)(H,26,27)
InChIKeyGEDDOLAQZQXCDK-UHFFFAOYSA-N
XLogP5.39
TPSA93.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.60
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 4-[2-[[2,4-bis(difluoromethoxy)phenyl]methylidene]hydrazinyl]-3,5,6-trichloropyridine-2-carboxylic acid?
The IUPAC name of 4-[2-[[2,4-bis(difluoromethoxy)phenyl]methylidene]hydrazinyl]-3,5,6-trichloropyridine-2-carboxylic acid (CID 3619407) is 4-[2-[[2,4-bis(difluoromethoxy)phenyl]methylidene]hydrazinyl]-3,5,6-trichloropyridine-2-carboxylic acid.
What is the SMILES notation for 4-[2-[[2,4-bis(difluoromethoxy)phenyl]methylidene]hydrazinyl]-3,5,6-trichloropyridine-2-carboxylic acid?
The canonical SMILES for 4-[2-[[2,4-bis(difluoromethoxy)phenyl]methylidene]hydrazinyl]-3,5,6-trichloropyridine-2-carboxylic acid is O=C(O)c1nc(Cl)c(Cl)c(NN=Cc2ccc(OC(F)F)cc2OC(F)F)c1Cl.
What is the InChIKey of 4-[2-[[2,4-bis(difluoromethoxy)phenyl]methylidene]hydrazinyl]-3,5,6-trichloropyridine-2-carboxylic acid?
The InChIKey is GEDDOLAQZQXCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8Cl3F4N3O4/c16-8-10(9(17)12(18)24-11(8)13(26)27)25-23-4-5-1-2-6(28-14(19)20)3-7(5)29-15(21)22/h1-4,14-15H,(H,24,25)(H,26,27).
What are the key properties of 4-[2-[[2,4-bis(difluoromethoxy)phenyl]methylidene]hydrazinyl]-3,5,6-trichloropyridine-2-carboxylic acid?
4-[2-[[2,4-bis(difluoromethoxy)phenyl]methylidene]hydrazinyl]-3,5,6-trichloropyridine-2-carboxylic acid has a molecular weight of 476.60 g/mol, XLogP of 5.39, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2,4-bis(difluoromethoxy)phenyl]methylidene]hydrazinyl]-3,5,6-trichloropyridine-2-carboxylic acid is sourced from PubChem (CID 3619407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).