2-(4,4-difluorobut-3-enylsulfanyl)-4-methoxy-6-(trifluoromethyl)pyrimidine

C10H9F5N2OS — CID 21478862

IUPAC2-(4,4-difluorobut-3-enylsulfanyl)-4-methoxy-6-(trifluoromethyl)pyrimidine
SMILESCOc1cc(C(F)(F)F)nc(SCCC=C(F)F)n1
InChIInChI=1S/C10H9F5N2OS/c1-18-8-5-6(10(13,14)15)16-9(17-8)19-4-2-3-7(11)12/h3,5H,2,4H2,1H3
InChIKeyZBOVSSDGAZXGPU-UHFFFAOYSA-N
MW300.25 g/mol
LogP3.77
Rot. Bonds5

About 2-(4,4-difluorobut-3-enylsulfanyl)-4-methoxy-6-(trifluoromethyl)pyrimidine

2-(4,4-difluorobut-3-enylsulfanyl)-4-methoxy-6-(trifluoromethyl)pyrimidine (PubChem CID 21478862) has the molecular formula C10H9F5N2OS and a molecular weight of 300.25 g/mol. Its IUPAC name is 2-(4,4-difluorobut-3-enylsulfanyl)-4-methoxy-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-(4,4-difluorobut-3-enylsulfanyl)-4-methoxy-6-(trifluoromethyl)pyrimidine
PubChem CID21478862
Molecular FormulaC10H9F5N2OS
Molecular Weight300.25 g/mol
Exact Mass300.04
IUPAC Name2-(4,4-difluorobut-3-enylsulfanyl)-4-methoxy-6-(trifluoromethyl)pyrimidine
SMILESCOc1cc(C(F)(F)F)nc(SCCC=C(F)F)n1
InChIInChI=1S/C10H9F5N2OS/c1-18-8-5-6(10(13,14)15)16-9(17-8)19-4-2-3-7(11)12/h3,5H,2,4H2,1H3
InChIKeyZBOVSSDGAZXGPU-UHFFFAOYSA-N
XLogP3.77
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.25
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluorobut-3-enylsulfanyl)-4-methoxy-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-(4,4-difluorobut-3-enylsulfanyl)-4-methoxy-6-(trifluoromethyl)pyrimidine (CID 21478862) is 2-(4,4-difluorobut-3-enylsulfanyl)-4-methoxy-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-(4,4-difluorobut-3-enylsulfanyl)-4-methoxy-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-(4,4-difluorobut-3-enylsulfanyl)-4-methoxy-6-(trifluoromethyl)pyrimidine is COc1cc(C(F)(F)F)nc(SCCC=C(F)F)n1.
What is the InChIKey of 2-(4,4-difluorobut-3-enylsulfanyl)-4-methoxy-6-(trifluoromethyl)pyrimidine?
The InChIKey is ZBOVSSDGAZXGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F5N2OS/c1-18-8-5-6(10(13,14)15)16-9(17-8)19-4-2-3-7(11)12/h3,5H,2,4H2,1H3.
What are the key properties of 2-(4,4-difluorobut-3-enylsulfanyl)-4-methoxy-6-(trifluoromethyl)pyrimidine?
2-(4,4-difluorobut-3-enylsulfanyl)-4-methoxy-6-(trifluoromethyl)pyrimidine has a molecular weight of 300.25 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluorobut-3-enylsulfanyl)-4-methoxy-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 21478862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).