1-[2-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)imidazol-4-yl]-2,2,2-trifluoroethanone

C18H12ClF3N2O3S — CID 22998088

IUPAC1-[2-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)imidazol-4-yl]-2,2,2-trifluoroethanone
SMILESCS(=O)(=O)c1ccc(-n2cc(C(=O)C(F)(F)F)nc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H12ClF3N2O3S/c1-28(26,27)14-8-6-13(7-9-14)24-10-15(16(25)18(20,21)22)23-17(24)11-2-4-12(19)5-3-11/h2-10H,1H3
InChIKeyJEHXHPRWUYWVQR-UHFFFAOYSA-N
MW428.82 g/mol
LogP4.34
Rot. Bonds4

About 1-[2-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)imidazol-4-yl]-2,2,2-trifluoroethanone

1-[2-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)imidazol-4-yl]-2,2,2-trifluoroethanone (PubChem CID 22998088) has the molecular formula C18H12ClF3N2O3S and a molecular weight of 428.82 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)imidazol-4-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)imidazol-4-yl]-2,2,2-trifluoroethanone
PubChem CID22998088
Molecular FormulaC18H12ClF3N2O3S
Molecular Weight428.82 g/mol
Exact Mass428.02
IUPAC Name1-[2-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)imidazol-4-yl]-2,2,2-trifluoroethanone
SMILESCS(=O)(=O)c1ccc(-n2cc(C(=O)C(F)(F)F)nc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H12ClF3N2O3S/c1-28(26,27)14-8-6-13(7-9-14)24-10-15(16(25)18(20,21)22)23-17(24)11-2-4-12(19)5-3-11/h2-10H,1H3
InChIKeyJEHXHPRWUYWVQR-UHFFFAOYSA-N
XLogP4.34
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.82
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)imidazol-4-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[2-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)imidazol-4-yl]-2,2,2-trifluoroethanone (CID 22998088) is 1-[2-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)imidazol-4-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[2-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)imidazol-4-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[2-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)imidazol-4-yl]-2,2,2-trifluoroethanone is CS(=O)(=O)c1ccc(-n2cc(C(=O)C(F)(F)F)nc2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-[2-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)imidazol-4-yl]-2,2,2-trifluoroethanone?
The InChIKey is JEHXHPRWUYWVQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF3N2O3S/c1-28(26,27)14-8-6-13(7-9-14)24-10-15(16(25)18(20,21)22)23-17(24)11-2-4-12(19)5-3-11/h2-10H,1H3.
What are the key properties of 1-[2-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)imidazol-4-yl]-2,2,2-trifluoroethanone?
1-[2-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)imidazol-4-yl]-2,2,2-trifluoroethanone has a molecular weight of 428.82 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)imidazol-4-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 22998088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).