3,5,6-trichloro-N-[(2,4-difluorophenyl)methylideneamino]pyridin-2-amine

C12H6Cl3F2N3 — CID 3965275

IUPAC3,5,6-trichloro-N-[(2,4-difluorophenyl)methylideneamino]pyridin-2-amine
SMILESFc1ccc(C=NNc2nc(Cl)c(Cl)cc2Cl)c(F)c1
InChIInChI=1S/C12H6Cl3F2N3/c13-8-4-9(14)12(19-11(8)15)20-18-5-6-1-2-7(16)3-10(6)17/h1-5H,(H,19,20)
InChIKeyIJVXPFXSOVLLMP-UHFFFAOYSA-N
MW336.56 g/mol
LogP4.77
Rot. Bonds3

About 3,5,6-trichloro-N-[(2,4-difluorophenyl)methylideneamino]pyridin-2-amine

3,5,6-trichloro-N-[(2,4-difluorophenyl)methylideneamino]pyridin-2-amine (PubChem CID 3965275) has the molecular formula C12H6Cl3F2N3 and a molecular weight of 336.56 g/mol. Its IUPAC name is 3,5,6-trichloro-N-[(2,4-difluorophenyl)methylideneamino]pyridin-2-amine.

Molecular Properties

Compound Name3,5,6-trichloro-N-[(2,4-difluorophenyl)methylideneamino]pyridin-2-amine
PubChem CID3965275
Molecular FormulaC12H6Cl3F2N3
Molecular Weight336.56 g/mol
Exact Mass334.96
IUPAC Name3,5,6-trichloro-N-[(2,4-difluorophenyl)methylideneamino]pyridin-2-amine
SMILESFc1ccc(C=NNc2nc(Cl)c(Cl)cc2Cl)c(F)c1
InChIInChI=1S/C12H6Cl3F2N3/c13-8-4-9(14)12(19-11(8)15)20-18-5-6-1-2-7(16)3-10(6)17/h1-5H,(H,19,20)
InChIKeyIJVXPFXSOVLLMP-UHFFFAOYSA-N
XLogP4.77
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.56
LogP ≤ 54.77
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-[(2,4-difluorophenyl)methylideneamino]pyridin-2-amine?
The IUPAC name of 3,5,6-trichloro-N-[(2,4-difluorophenyl)methylideneamino]pyridin-2-amine (CID 3965275) is 3,5,6-trichloro-N-[(2,4-difluorophenyl)methylideneamino]pyridin-2-amine.
What is the SMILES notation for 3,5,6-trichloro-N-[(2,4-difluorophenyl)methylideneamino]pyridin-2-amine?
The canonical SMILES for 3,5,6-trichloro-N-[(2,4-difluorophenyl)methylideneamino]pyridin-2-amine is Fc1ccc(C=NNc2nc(Cl)c(Cl)cc2Cl)c(F)c1.
What is the InChIKey of 3,5,6-trichloro-N-[(2,4-difluorophenyl)methylideneamino]pyridin-2-amine?
The InChIKey is IJVXPFXSOVLLMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Cl3F2N3/c13-8-4-9(14)12(19-11(8)15)20-18-5-6-1-2-7(16)3-10(6)17/h1-5H,(H,19,20).
What are the key properties of 3,5,6-trichloro-N-[(2,4-difluorophenyl)methylideneamino]pyridin-2-amine?
3,5,6-trichloro-N-[(2,4-difluorophenyl)methylideneamino]pyridin-2-amine has a molecular weight of 336.56 g/mol, XLogP of 4.77, 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-[(2,4-difluorophenyl)methylideneamino]pyridin-2-amine is sourced from PubChem (CID 3965275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).