5-(dichloromethylsulfanyl)-2,4,6-trifluoropyrimidine

C5HCl2F3N2S — CID 19996614

IUPAC5-(dichloromethylsulfanyl)-2,4,6-trifluoropyrimidine
SMILESFc1nc(F)c(SC(Cl)Cl)c(F)n1
InChIInChI=1S/C5HCl2F3N2S/c6-4(7)13-1-2(8)11-5(10)12-3(1)9/h4H
InChIKeyPGNCQYATIOERRO-UHFFFAOYSA-N
MW249.04 g/mol
LogP2.75
Rot. Bonds2

About 5-(dichloromethylsulfanyl)-2,4,6-trifluoropyrimidine

5-(dichloromethylsulfanyl)-2,4,6-trifluoropyrimidine (PubChem CID 19996614) has the molecular formula C5HCl2F3N2S and a molecular weight of 249.04 g/mol. Its IUPAC name is 5-(dichloromethylsulfanyl)-2,4,6-trifluoropyrimidine.

Molecular Properties

Compound Name5-(dichloromethylsulfanyl)-2,4,6-trifluoropyrimidine
PubChem CID19996614
Molecular FormulaC5HCl2F3N2S
Molecular Weight249.04 g/mol
Exact Mass247.92
IUPAC Name5-(dichloromethylsulfanyl)-2,4,6-trifluoropyrimidine
SMILESFc1nc(F)c(SC(Cl)Cl)c(F)n1
InChIInChI=1S/C5HCl2F3N2S/c6-4(7)13-1-2(8)11-5(10)12-3(1)9/h4H
InChIKeyPGNCQYATIOERRO-UHFFFAOYSA-N
XLogP2.75
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.04
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(dichloromethylsulfanyl)-2,4,6-trifluoropyrimidine?
The IUPAC name of 5-(dichloromethylsulfanyl)-2,4,6-trifluoropyrimidine (CID 19996614) is 5-(dichloromethylsulfanyl)-2,4,6-trifluoropyrimidine.
What is the SMILES notation for 5-(dichloromethylsulfanyl)-2,4,6-trifluoropyrimidine?
The canonical SMILES for 5-(dichloromethylsulfanyl)-2,4,6-trifluoropyrimidine is Fc1nc(F)c(SC(Cl)Cl)c(F)n1.
What is the InChIKey of 5-(dichloromethylsulfanyl)-2,4,6-trifluoropyrimidine?
The InChIKey is PGNCQYATIOERRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5HCl2F3N2S/c6-4(7)13-1-2(8)11-5(10)12-3(1)9/h4H.
What are the key properties of 5-(dichloromethylsulfanyl)-2,4,6-trifluoropyrimidine?
5-(dichloromethylsulfanyl)-2,4,6-trifluoropyrimidine has a molecular weight of 249.04 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dichloromethylsulfanyl)-2,4,6-trifluoropyrimidine is sourced from PubChem (CID 19996614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).