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

C10H8F6N2O2S — CID 172879236

IUPAC4-methyl-2-(3,4,4-trifluorobut-3-enylsulfonyl)-6-(trifluoromethyl)pyrimidine
SMILESCc1cc(C(F)(F)F)nc(S(=O)(=O)CCC(F)=C(F)F)n1
InChIInChI=1S/C10H8F6N2O2S/c1-5-4-7(10(14,15)16)18-9(17-5)21(19,20)3-2-6(11)8(12)13/h4H,2-3H2,1H3
InChIKeyCQENUWRQLFFNDY-UHFFFAOYSA-N
MW334.24 g/mol
LogP3.05
Rot. Bonds4

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

4-methyl-2-(3,4,4-trifluorobut-3-enylsulfonyl)-6-(trifluoromethyl)pyrimidine (PubChem CID 172879236) has the molecular formula C10H8F6N2O2S and a molecular weight of 334.24 g/mol. Its IUPAC name is 4-methyl-2-(3,4,4-trifluorobut-3-enylsulfonyl)-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name4-methyl-2-(3,4,4-trifluorobut-3-enylsulfonyl)-6-(trifluoromethyl)pyrimidine
PubChem CID172879236
Molecular FormulaC10H8F6N2O2S
Molecular Weight334.24 g/mol
Exact Mass334.02
IUPAC Name4-methyl-2-(3,4,4-trifluorobut-3-enylsulfonyl)-6-(trifluoromethyl)pyrimidine
SMILESCc1cc(C(F)(F)F)nc(S(=O)(=O)CCC(F)=C(F)F)n1
InChIInChI=1S/C10H8F6N2O2S/c1-5-4-7(10(14,15)16)18-9(17-5)21(19,20)3-2-6(11)8(12)13/h4H,2-3H2,1H3
InChIKeyCQENUWRQLFFNDY-UHFFFAOYSA-N
XLogP3.05
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.24
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(3,4,4-trifluorobut-3-enylsulfonyl)-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 4-methyl-2-(3,4,4-trifluorobut-3-enylsulfonyl)-6-(trifluoromethyl)pyrimidine (CID 172879236) is 4-methyl-2-(3,4,4-trifluorobut-3-enylsulfonyl)-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 4-methyl-2-(3,4,4-trifluorobut-3-enylsulfonyl)-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 4-methyl-2-(3,4,4-trifluorobut-3-enylsulfonyl)-6-(trifluoromethyl)pyrimidine is Cc1cc(C(F)(F)F)nc(S(=O)(=O)CCC(F)=C(F)F)n1.
What is the InChIKey of 4-methyl-2-(3,4,4-trifluorobut-3-enylsulfonyl)-6-(trifluoromethyl)pyrimidine?
The InChIKey is CQENUWRQLFFNDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F6N2O2S/c1-5-4-7(10(14,15)16)18-9(17-5)21(19,20)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-enylsulfonyl)-6-(trifluoromethyl)pyrimidine?
4-methyl-2-(3,4,4-trifluorobut-3-enylsulfonyl)-6-(trifluoromethyl)pyrimidine has a molecular weight of 334.24 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(3,4,4-trifluorobut-3-enylsulfonyl)-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 172879236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).