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

C13H8Cl3F3N2S — CID 2721330

IUPAC3,5,6-trichloro-N-(4-methylphenyl)-4-(trifluoromethylsulfanyl)pyridin-2-amine
SMILESCc1ccc(Nc2nc(Cl)c(Cl)c(SC(F)(F)F)c2Cl)cc1
InChIInChI=1S/C13H8Cl3F3N2S/c1-6-2-4-7(5-3-6)20-12-9(15)10(22-13(17,18)19)8(14)11(16)21-12/h2-5H,1H3,(H,20,21)
InChIKeyFKLVKSLCMUCOFP-UHFFFAOYSA-N
MW387.64 g/mol
LogP6.71
Rot. Bonds3

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

3,5,6-trichloro-N-(4-methylphenyl)-4-(trifluoromethylsulfanyl)pyridin-2-amine (PubChem CID 2721330) has the molecular formula C13H8Cl3F3N2S and a molecular weight of 387.64 g/mol. Its IUPAC name is 3,5,6-trichloro-N-(4-methylphenyl)-4-(trifluoromethylsulfanyl)pyridin-2-amine.

Molecular Properties

Compound Name3,5,6-trichloro-N-(4-methylphenyl)-4-(trifluoromethylsulfanyl)pyridin-2-amine
PubChem CID2721330
Molecular FormulaC13H8Cl3F3N2S
Molecular Weight387.64 g/mol
Exact Mass385.94
IUPAC Name3,5,6-trichloro-N-(4-methylphenyl)-4-(trifluoromethylsulfanyl)pyridin-2-amine
SMILESCc1ccc(Nc2nc(Cl)c(Cl)c(SC(F)(F)F)c2Cl)cc1
InChIInChI=1S/C13H8Cl3F3N2S/c1-6-2-4-7(5-3-6)20-12-9(15)10(22-13(17,18)19)8(14)11(16)21-12/h2-5H,1H3,(H,20,21)
InChIKeyFKLVKSLCMUCOFP-UHFFFAOYSA-N
XLogP6.71
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.64
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5,6-trichloro-N-(4-methylphenyl)-4-(trifluoromethylsulfanyl)pyridin-2-amine?
The IUPAC name of 3,5,6-trichloro-N-(4-methylphenyl)-4-(trifluoromethylsulfanyl)pyridin-2-amine (CID 2721330) is 3,5,6-trichloro-N-(4-methylphenyl)-4-(trifluoromethylsulfanyl)pyridin-2-amine.
What is the SMILES notation for 3,5,6-trichloro-N-(4-methylphenyl)-4-(trifluoromethylsulfanyl)pyridin-2-amine?
The canonical SMILES for 3,5,6-trichloro-N-(4-methylphenyl)-4-(trifluoromethylsulfanyl)pyridin-2-amine is Cc1ccc(Nc2nc(Cl)c(Cl)c(SC(F)(F)F)c2Cl)cc1.
What is the InChIKey of 3,5,6-trichloro-N-(4-methylphenyl)-4-(trifluoromethylsulfanyl)pyridin-2-amine?
The InChIKey is FKLVKSLCMUCOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl3F3N2S/c1-6-2-4-7(5-3-6)20-12-9(15)10(22-13(17,18)19)8(14)11(16)21-12/h2-5H,1H3,(H,20,21).
What are the key properties of 3,5,6-trichloro-N-(4-methylphenyl)-4-(trifluoromethylsulfanyl)pyridin-2-amine?
3,5,6-trichloro-N-(4-methylphenyl)-4-(trifluoromethylsulfanyl)pyridin-2-amine has a molecular weight of 387.64 g/mol, XLogP of 6.71, 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-(4-methylphenyl)-4-(trifluoromethylsulfanyl)pyridin-2-amine is sourced from PubChem (CID 2721330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).