4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-6-(trifluoromethyl)pyrimidine

C10H8F6N2S — CID 172879216

IUPAC4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-6-(trifluoromethyl)pyrimidine
SMILESCc1cc(C(F)(F)F)nc(SCCC(F)=C(F)F)n1
InChIInChI=1S/C10H8F6N2S/c1-5-4-7(10(14,15)16)18-9(17-5)19-3-2-6(11)8(12)13/h4H,2-3H2,1H3
InChIKeyIDUPSRUODNZVHU-UHFFFAOYSA-N
MW302.24 g/mol
LogP4.36
Rot. Bonds4

About 4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-6-(trifluoromethyl)pyrimidine

4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-6-(trifluoromethyl)pyrimidine (PubChem CID 172879216) has the molecular formula C10H8F6N2S and a molecular weight of 302.24 g/mol. Its IUPAC name is 4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-6-(trifluoromethyl)pyrimidine
PubChem CID172879216
Molecular FormulaC10H8F6N2S
Molecular Weight302.24 g/mol
Exact Mass302.03
IUPAC Name4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-6-(trifluoromethyl)pyrimidine
SMILESCc1cc(C(F)(F)F)nc(SCCC(F)=C(F)F)n1
InChIInChI=1S/C10H8F6N2S/c1-5-4-7(10(14,15)16)18-9(17-5)19-3-2-6(11)8(12)13/h4H,2-3H2,1H3
InChIKeyIDUPSRUODNZVHU-UHFFFAOYSA-N
XLogP4.36
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.24
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-6-(trifluoromethyl)pyrimidine (CID 172879216) is 4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-6-(trifluoromethyl)pyrimidine is Cc1cc(C(F)(F)F)nc(SCCC(F)=C(F)F)n1.
What is the InChIKey of 4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-6-(trifluoromethyl)pyrimidine?
The InChIKey is IDUPSRUODNZVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F6N2S/c1-5-4-7(10(14,15)16)18-9(17-5)19-3-2-6(11)8(12)13/h4H,2-3H2,1H3.
What are the key properties of 4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-6-(trifluoromethyl)pyrimidine?
4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-6-(trifluoromethyl)pyrimidine has a molecular weight of 302.24 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 172879216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).