3,5,6-trichloro-N-(3-iodo-4-methylphenyl)pyridin-2-amine

C12H8Cl3IN2 — CID 114257829

IUPAC3,5,6-trichloro-N-(3-iodo-4-methylphenyl)pyridin-2-amine
SMILESCc1ccc(Nc2nc(Cl)c(Cl)cc2Cl)cc1I
InChIInChI=1S/C12H8Cl3IN2/c1-6-2-3-7(4-10(6)16)17-12-9(14)5-8(13)11(15)18-12/h2-5H,1H3,(H,17,18)
InChIKeyCIMMQIKYDBUMRV-UHFFFAOYSA-N
MW413.47 g/mol
LogP5.70
Rot. Bonds2

About 3,5,6-trichloro-N-(3-iodo-4-methylphenyl)pyridin-2-amine

3,5,6-trichloro-N-(3-iodo-4-methylphenyl)pyridin-2-amine (PubChem CID 114257829) has the molecular formula C12H8Cl3IN2 and a molecular weight of 413.47 g/mol. Its IUPAC name is 3,5,6-trichloro-N-(3-iodo-4-methylphenyl)pyridin-2-amine.

Molecular Properties

Compound Name3,5,6-trichloro-N-(3-iodo-4-methylphenyl)pyridin-2-amine
PubChem CID114257829
Molecular FormulaC12H8Cl3IN2
Molecular Weight413.47 g/mol
Exact Mass411.88
IUPAC Name3,5,6-trichloro-N-(3-iodo-4-methylphenyl)pyridin-2-amine
SMILESCc1ccc(Nc2nc(Cl)c(Cl)cc2Cl)cc1I
InChIInChI=1S/C12H8Cl3IN2/c1-6-2-3-7(4-10(6)16)17-12-9(14)5-8(13)11(15)18-12/h2-5H,1H3,(H,17,18)
InChIKeyCIMMQIKYDBUMRV-UHFFFAOYSA-N
XLogP5.70
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.47
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5,6-trichloro-N-(3-iodo-4-methylphenyl)pyridin-2-amine?
The IUPAC name of 3,5,6-trichloro-N-(3-iodo-4-methylphenyl)pyridin-2-amine (CID 114257829) is 3,5,6-trichloro-N-(3-iodo-4-methylphenyl)pyridin-2-amine.
What is the SMILES notation for 3,5,6-trichloro-N-(3-iodo-4-methylphenyl)pyridin-2-amine?
The canonical SMILES for 3,5,6-trichloro-N-(3-iodo-4-methylphenyl)pyridin-2-amine is Cc1ccc(Nc2nc(Cl)c(Cl)cc2Cl)cc1I.
What is the InChIKey of 3,5,6-trichloro-N-(3-iodo-4-methylphenyl)pyridin-2-amine?
The InChIKey is CIMMQIKYDBUMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl3IN2/c1-6-2-3-7(4-10(6)16)17-12-9(14)5-8(13)11(15)18-12/h2-5H,1H3,(H,17,18).
What are the key properties of 3,5,6-trichloro-N-(3-iodo-4-methylphenyl)pyridin-2-amine?
3,5,6-trichloro-N-(3-iodo-4-methylphenyl)pyridin-2-amine has a molecular weight of 413.47 g/mol, XLogP of 5.70, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,6-trichloro-N-(3-iodo-4-methylphenyl)pyridin-2-amine is sourced from PubChem (CID 114257829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).