4-[4-chloro-2-(4-methylsulfonylphenyl)phenyl]-2-(trifluoromethyl)pyrimidine

C18H12ClF3N2O2S — CID 91196577

IUPAC4-[4-chloro-2-(4-methylsulfonylphenyl)phenyl]-2-(trifluoromethyl)pyrimidine
SMILESCS(=O)(=O)c1ccc(-c2cc(Cl)ccc2-c2ccnc(C(F)(F)F)n2)cc1
InChIInChI=1S/C18H12ClF3N2O2S/c1-27(25,26)13-5-2-11(3-6-13)15-10-12(19)4-7-14(15)16-8-9-23-17(24-16)18(20,21)22/h2-10H,1H3
InChIKeyZPAMOAINCYXHQW-UHFFFAOYSA-N
MW412.82 g/mol
LogP4.89
Rot. Bonds3

About 4-[4-chloro-2-(4-methylsulfonylphenyl)phenyl]-2-(trifluoromethyl)pyrimidine

4-[4-chloro-2-(4-methylsulfonylphenyl)phenyl]-2-(trifluoromethyl)pyrimidine (PubChem CID 91196577) has the molecular formula C18H12ClF3N2O2S and a molecular weight of 412.82 g/mol. Its IUPAC name is 4-[4-chloro-2-(4-methylsulfonylphenyl)phenyl]-2-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name4-[4-chloro-2-(4-methylsulfonylphenyl)phenyl]-2-(trifluoromethyl)pyrimidine
PubChem CID91196577
Molecular FormulaC18H12ClF3N2O2S
Molecular Weight412.82 g/mol
Exact Mass412.03
IUPAC Name4-[4-chloro-2-(4-methylsulfonylphenyl)phenyl]-2-(trifluoromethyl)pyrimidine
SMILESCS(=O)(=O)c1ccc(-c2cc(Cl)ccc2-c2ccnc(C(F)(F)F)n2)cc1
InChIInChI=1S/C18H12ClF3N2O2S/c1-27(25,26)13-5-2-11(3-6-13)15-10-12(19)4-7-14(15)16-8-9-23-17(24-16)18(20,21)22/h2-10H,1H3
InChIKeyZPAMOAINCYXHQW-UHFFFAOYSA-N
XLogP4.89
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.82
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-2-(4-methylsulfonylphenyl)phenyl]-2-(trifluoromethyl)pyrimidine?
The IUPAC name of 4-[4-chloro-2-(4-methylsulfonylphenyl)phenyl]-2-(trifluoromethyl)pyrimidine (CID 91196577) is 4-[4-chloro-2-(4-methylsulfonylphenyl)phenyl]-2-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 4-[4-chloro-2-(4-methylsulfonylphenyl)phenyl]-2-(trifluoromethyl)pyrimidine?
The canonical SMILES for 4-[4-chloro-2-(4-methylsulfonylphenyl)phenyl]-2-(trifluoromethyl)pyrimidine is CS(=O)(=O)c1ccc(-c2cc(Cl)ccc2-c2ccnc(C(F)(F)F)n2)cc1.
What is the InChIKey of 4-[4-chloro-2-(4-methylsulfonylphenyl)phenyl]-2-(trifluoromethyl)pyrimidine?
The InChIKey is ZPAMOAINCYXHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF3N2O2S/c1-27(25,26)13-5-2-11(3-6-13)15-10-12(19)4-7-14(15)16-8-9-23-17(24-16)18(20,21)22/h2-10H,1H3.
What are the key properties of 4-[4-chloro-2-(4-methylsulfonylphenyl)phenyl]-2-(trifluoromethyl)pyrimidine?
4-[4-chloro-2-(4-methylsulfonylphenyl)phenyl]-2-(trifluoromethyl)pyrimidine has a molecular weight of 412.82 g/mol, XLogP of 4.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-2-(4-methylsulfonylphenyl)phenyl]-2-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 91196577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).