3,5,6-trichloro-N-[(2-chloro-6-fluorophenyl)methylideneamino]pyridin-2-amine

C12H6Cl4FN3 — CID 4022116

IUPAC3,5,6-trichloro-N-[(2-chloro-6-fluorophenyl)methylideneamino]pyridin-2-amine
SMILESFc1cccc(Cl)c1C=NNc1nc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C12H6Cl4FN3/c13-7-2-1-3-10(17)6(7)5-18-20-12-9(15)4-8(14)11(16)19-12/h1-5H,(H,19,20)
InChIKeyOTROIKJWDNRCFQ-UHFFFAOYSA-N
MW353.01 g/mol
LogP5.28
Rot. Bonds3

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

3,5,6-trichloro-N-[(2-chloro-6-fluorophenyl)methylideneamino]pyridin-2-amine (PubChem CID 4022116) has the molecular formula C12H6Cl4FN3 and a molecular weight of 353.01 g/mol. Its IUPAC name is 3,5,6-trichloro-N-[(2-chloro-6-fluorophenyl)methylideneamino]pyridin-2-amine.

Molecular Properties

Compound Name3,5,6-trichloro-N-[(2-chloro-6-fluorophenyl)methylideneamino]pyridin-2-amine
PubChem CID4022116
Molecular FormulaC12H6Cl4FN3
Molecular Weight353.01 g/mol
Exact Mass350.93
IUPAC Name3,5,6-trichloro-N-[(2-chloro-6-fluorophenyl)methylideneamino]pyridin-2-amine
SMILESFc1cccc(Cl)c1C=NNc1nc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C12H6Cl4FN3/c13-7-2-1-3-10(17)6(7)5-18-20-12-9(15)4-8(14)11(16)19-12/h1-5H,(H,19,20)
InChIKeyOTROIKJWDNRCFQ-UHFFFAOYSA-N
XLogP5.28
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.01
LogP ≤ 55.28
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-chloro-6-fluorophenyl)methylideneamino]pyridin-2-amine?
The IUPAC name of 3,5,6-trichloro-N-[(2-chloro-6-fluorophenyl)methylideneamino]pyridin-2-amine (CID 4022116) is 3,5,6-trichloro-N-[(2-chloro-6-fluorophenyl)methylideneamino]pyridin-2-amine.
What is the SMILES notation for 3,5,6-trichloro-N-[(2-chloro-6-fluorophenyl)methylideneamino]pyridin-2-amine?
The canonical SMILES for 3,5,6-trichloro-N-[(2-chloro-6-fluorophenyl)methylideneamino]pyridin-2-amine is Fc1cccc(Cl)c1C=NNc1nc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 3,5,6-trichloro-N-[(2-chloro-6-fluorophenyl)methylideneamino]pyridin-2-amine?
The InChIKey is OTROIKJWDNRCFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Cl4FN3/c13-7-2-1-3-10(17)6(7)5-18-20-12-9(15)4-8(14)11(16)19-12/h1-5H,(H,19,20).
What are the key properties of 3,5,6-trichloro-N-[(2-chloro-6-fluorophenyl)methylideneamino]pyridin-2-amine?
3,5,6-trichloro-N-[(2-chloro-6-fluorophenyl)methylideneamino]pyridin-2-amine has a molecular weight of 353.01 g/mol, XLogP of 5.28, 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-chloro-6-fluorophenyl)methylideneamino]pyridin-2-amine is sourced from PubChem (CID 4022116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).