4-chloro-6-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyrimidine

C12H8ClF3N2O2S — CID 141178231

IUPAC4-chloro-6-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyrimidine
SMILESCS(=O)(=O)c1ccc(-c2cc(Cl)nc(C(F)(F)F)n2)cc1
InChIInChI=1S/C12H8ClF3N2O2S/c1-21(19,20)8-4-2-7(3-5-8)9-6-10(13)18-11(17-9)12(14,15)16/h2-6H,1H3
InChIKeyKAURCZKFDKGOLB-UHFFFAOYSA-N
MW336.72 g/mol
LogP3.22
Rot. Bonds2

About 4-chloro-6-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyrimidine

4-chloro-6-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyrimidine (PubChem CID 141178231) has the molecular formula C12H8ClF3N2O2S and a molecular weight of 336.72 g/mol. Its IUPAC name is 4-chloro-6-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name4-chloro-6-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyrimidine
PubChem CID141178231
Molecular FormulaC12H8ClF3N2O2S
Molecular Weight336.72 g/mol
Exact Mass335.99
IUPAC Name4-chloro-6-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyrimidine
SMILESCS(=O)(=O)c1ccc(-c2cc(Cl)nc(C(F)(F)F)n2)cc1
InChIInChI=1S/C12H8ClF3N2O2S/c1-21(19,20)8-4-2-7(3-5-8)9-6-10(13)18-11(17-9)12(14,15)16/h2-6H,1H3
InChIKeyKAURCZKFDKGOLB-UHFFFAOYSA-N
XLogP3.22
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.72
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyrimidine?
The IUPAC name of 4-chloro-6-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyrimidine (CID 141178231) is 4-chloro-6-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 4-chloro-6-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyrimidine?
The canonical SMILES for 4-chloro-6-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyrimidine is CS(=O)(=O)c1ccc(-c2cc(Cl)nc(C(F)(F)F)n2)cc1.
What is the InChIKey of 4-chloro-6-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyrimidine?
The InChIKey is KAURCZKFDKGOLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF3N2O2S/c1-21(19,20)8-4-2-7(3-5-8)9-6-10(13)18-11(17-9)12(14,15)16/h2-6H,1H3.
What are the key properties of 4-chloro-6-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyrimidine?
4-chloro-6-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyrimidine has a molecular weight of 336.72 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 141178231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).