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

C9H8Cl3F3N2S — CID 14965128

IUPAC3,5,6-trichloro-N-propyl-4-(trifluoromethylsulfanyl)pyridin-2-amine
SMILESCCCNc1nc(Cl)c(Cl)c(SC(F)(F)F)c1Cl
InChIInChI=1S/C9H8Cl3F3N2S/c1-2-3-16-8-5(11)6(18-9(13,14)15)4(10)7(12)17-8/h2-3H2,1H3,(H,16,17)
InChIKeyXPTDZUPMEMVRCH-UHFFFAOYSA-N
MW339.60 g/mol
LogP5.48
Rot. Bonds4

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

3,5,6-trichloro-N-propyl-4-(trifluoromethylsulfanyl)pyridin-2-amine (PubChem CID 14965128) has the molecular formula C9H8Cl3F3N2S and a molecular weight of 339.60 g/mol. Its IUPAC name is 3,5,6-trichloro-N-propyl-4-(trifluoromethylsulfanyl)pyridin-2-amine.

Molecular Properties

Compound Name3,5,6-trichloro-N-propyl-4-(trifluoromethylsulfanyl)pyridin-2-amine
PubChem CID14965128
Molecular FormulaC9H8Cl3F3N2S
Molecular Weight339.60 g/mol
Exact Mass337.94
IUPAC Name3,5,6-trichloro-N-propyl-4-(trifluoromethylsulfanyl)pyridin-2-amine
SMILESCCCNc1nc(Cl)c(Cl)c(SC(F)(F)F)c1Cl
InChIInChI=1S/C9H8Cl3F3N2S/c1-2-3-16-8-5(11)6(18-9(13,14)15)4(10)7(12)17-8/h2-3H2,1H3,(H,16,17)
InChIKeyXPTDZUPMEMVRCH-UHFFFAOYSA-N
XLogP5.48
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.60
LogP ≤ 55.48
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-propyl-4-(trifluoromethylsulfanyl)pyridin-2-amine?
The IUPAC name of 3,5,6-trichloro-N-propyl-4-(trifluoromethylsulfanyl)pyridin-2-amine (CID 14965128) is 3,5,6-trichloro-N-propyl-4-(trifluoromethylsulfanyl)pyridin-2-amine.
What is the SMILES notation for 3,5,6-trichloro-N-propyl-4-(trifluoromethylsulfanyl)pyridin-2-amine?
The canonical SMILES for 3,5,6-trichloro-N-propyl-4-(trifluoromethylsulfanyl)pyridin-2-amine is CCCNc1nc(Cl)c(Cl)c(SC(F)(F)F)c1Cl.
What is the InChIKey of 3,5,6-trichloro-N-propyl-4-(trifluoromethylsulfanyl)pyridin-2-amine?
The InChIKey is XPTDZUPMEMVRCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl3F3N2S/c1-2-3-16-8-5(11)6(18-9(13,14)15)4(10)7(12)17-8/h2-3H2,1H3,(H,16,17).
What are the key properties of 3,5,6-trichloro-N-propyl-4-(trifluoromethylsulfanyl)pyridin-2-amine?
3,5,6-trichloro-N-propyl-4-(trifluoromethylsulfanyl)pyridin-2-amine has a molecular weight of 339.60 g/mol, XLogP of 5.48, 4 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-propyl-4-(trifluoromethylsulfanyl)pyridin-2-amine is sourced from PubChem (CID 14965128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).