4-[(3,5-difluorophenyl)methylsulfanyl]-2-methyl-6-(trifluoromethyl)pyrimidine

C13H9F5N2S — CID 139893695

IUPAC4-[(3,5-difluorophenyl)methylsulfanyl]-2-methyl-6-(trifluoromethyl)pyrimidine
SMILESCc1nc(SCc2cc(F)cc(F)c2)cc(C(F)(F)F)n1
InChIInChI=1S/C13H9F5N2S/c1-7-19-11(13(16,17)18)5-12(20-7)21-6-8-2-9(14)4-10(15)3-8/h2-5H,6H2,1H3
InChIKeyJIVBUIUOPKTZDM-UHFFFAOYSA-N
MW320.29 g/mol
LogP4.37
Rot. Bonds3

About 4-[(3,5-difluorophenyl)methylsulfanyl]-2-methyl-6-(trifluoromethyl)pyrimidine

4-[(3,5-difluorophenyl)methylsulfanyl]-2-methyl-6-(trifluoromethyl)pyrimidine (PubChem CID 139893695) has the molecular formula C13H9F5N2S and a molecular weight of 320.29 g/mol. Its IUPAC name is 4-[(3,5-difluorophenyl)methylsulfanyl]-2-methyl-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name4-[(3,5-difluorophenyl)methylsulfanyl]-2-methyl-6-(trifluoromethyl)pyrimidine
PubChem CID139893695
Molecular FormulaC13H9F5N2S
Molecular Weight320.29 g/mol
Exact Mass320.04
IUPAC Name4-[(3,5-difluorophenyl)methylsulfanyl]-2-methyl-6-(trifluoromethyl)pyrimidine
SMILESCc1nc(SCc2cc(F)cc(F)c2)cc(C(F)(F)F)n1
InChIInChI=1S/C13H9F5N2S/c1-7-19-11(13(16,17)18)5-12(20-7)21-6-8-2-9(14)4-10(15)3-8/h2-5H,6H2,1H3
InChIKeyJIVBUIUOPKTZDM-UHFFFAOYSA-N
XLogP4.37
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.29
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-difluorophenyl)methylsulfanyl]-2-methyl-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 4-[(3,5-difluorophenyl)methylsulfanyl]-2-methyl-6-(trifluoromethyl)pyrimidine (CID 139893695) is 4-[(3,5-difluorophenyl)methylsulfanyl]-2-methyl-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 4-[(3,5-difluorophenyl)methylsulfanyl]-2-methyl-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 4-[(3,5-difluorophenyl)methylsulfanyl]-2-methyl-6-(trifluoromethyl)pyrimidine is Cc1nc(SCc2cc(F)cc(F)c2)cc(C(F)(F)F)n1.
What is the InChIKey of 4-[(3,5-difluorophenyl)methylsulfanyl]-2-methyl-6-(trifluoromethyl)pyrimidine?
The InChIKey is JIVBUIUOPKTZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F5N2S/c1-7-19-11(13(16,17)18)5-12(20-7)21-6-8-2-9(14)4-10(15)3-8/h2-5H,6H2,1H3.
What are the key properties of 4-[(3,5-difluorophenyl)methylsulfanyl]-2-methyl-6-(trifluoromethyl)pyrimidine?
4-[(3,5-difluorophenyl)methylsulfanyl]-2-methyl-6-(trifluoromethyl)pyrimidine has a molecular weight of 320.29 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-difluorophenyl)methylsulfanyl]-2-methyl-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 139893695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).