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

C12H9F3N2O2S — CID 68627815

IUPAC4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyrimidine
SMILESCS(=O)(=O)c1ccc(-c2ccnc(C(F)(F)F)n2)cc1
InChIInChI=1S/C12H9F3N2O2S/c1-20(18,19)9-4-2-8(3-5-9)10-6-7-16-11(17-10)12(13,14)15/h2-7H,1H3
InChIKeyKUJCTYSIIADJBW-UHFFFAOYSA-N
MW302.28 g/mol
LogP2.57
Rot. Bonds2

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

4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyrimidine (PubChem CID 68627815) has the molecular formula C12H9F3N2O2S and a molecular weight of 302.28 g/mol. Its IUPAC name is 4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyrimidine
PubChem CID68627815
Molecular FormulaC12H9F3N2O2S
Molecular Weight302.28 g/mol
Exact Mass302.03
IUPAC Name4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyrimidine
SMILESCS(=O)(=O)c1ccc(-c2ccnc(C(F)(F)F)n2)cc1
InChIInChI=1S/C12H9F3N2O2S/c1-20(18,19)9-4-2-8(3-5-9)10-6-7-16-11(17-10)12(13,14)15/h2-7H,1H3
InChIKeyKUJCTYSIIADJBW-UHFFFAOYSA-N
XLogP2.57
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyrimidine?
The IUPAC name of 4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyrimidine (CID 68627815) is 4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyrimidine?
The canonical SMILES for 4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyrimidine is CS(=O)(=O)c1ccc(-c2ccnc(C(F)(F)F)n2)cc1.
What is the InChIKey of 4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyrimidine?
The InChIKey is KUJCTYSIIADJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O2S/c1-20(18,19)9-4-2-8(3-5-9)10-6-7-16-11(17-10)12(13,14)15/h2-7H,1H3.
What are the key properties of 4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyrimidine?
4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyrimidine has a molecular weight of 302.28 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 68627815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).