ethane;1-(4-methylsulfonylphenyl)-2-phenyl-4-(trifluoromethyl)imidazole

C21H25F3N2O2S — CID 143007243

IUPACethane;1-(4-methylsulfonylphenyl)-2-phenyl-4-(trifluoromethyl)imidazole
SMILESCC.CC.CS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)nc2-c2ccccc2)cc1
InChIInChI=1S/C17H13F3N2O2S.2C2H6/c1-25(23,24)14-9-7-13(8-10-14)22-11-15(17(18,19)20)21-16(22)12-5-3-2-4-6-12;2*1-2/h2-11H,1H3;2*1-2H3
InChIKeyAOXTWALCODGXLJ-UHFFFAOYSA-N
MW426.50 g/mol
LogP6.01
Rot. Bonds3

About ethane;1-(4-methylsulfonylphenyl)-2-phenyl-4-(trifluoromethyl)imidazole

ethane;1-(4-methylsulfonylphenyl)-2-phenyl-4-(trifluoromethyl)imidazole (PubChem CID 143007243) has the molecular formula C21H25F3N2O2S and a molecular weight of 426.50 g/mol. Its IUPAC name is ethane;1-(4-methylsulfonylphenyl)-2-phenyl-4-(trifluoromethyl)imidazole.

Molecular Properties

Compound Nameethane;1-(4-methylsulfonylphenyl)-2-phenyl-4-(trifluoromethyl)imidazole
PubChem CID143007243
Molecular FormulaC21H25F3N2O2S
Molecular Weight426.50 g/mol
Exact Mass426.16
IUPAC Nameethane;1-(4-methylsulfonylphenyl)-2-phenyl-4-(trifluoromethyl)imidazole
SMILESCC.CC.CS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)nc2-c2ccccc2)cc1
InChIInChI=1S/C17H13F3N2O2S.2C2H6/c1-25(23,24)14-9-7-13(8-10-14)22-11-15(17(18,19)20)21-16(22)12-5-3-2-4-6-12;2*1-2/h2-11H,1H3;2*1-2H3
InChIKeyAOXTWALCODGXLJ-UHFFFAOYSA-N
XLogP6.01
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.50
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane;1-(4-methylsulfonylphenyl)-2-phenyl-4-(trifluoromethyl)imidazole?
The IUPAC name of ethane;1-(4-methylsulfonylphenyl)-2-phenyl-4-(trifluoromethyl)imidazole (CID 143007243) is ethane;1-(4-methylsulfonylphenyl)-2-phenyl-4-(trifluoromethyl)imidazole.
What is the SMILES notation for ethane;1-(4-methylsulfonylphenyl)-2-phenyl-4-(trifluoromethyl)imidazole?
The canonical SMILES for ethane;1-(4-methylsulfonylphenyl)-2-phenyl-4-(trifluoromethyl)imidazole is CC.CC.CS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)nc2-c2ccccc2)cc1.
What is the InChIKey of ethane;1-(4-methylsulfonylphenyl)-2-phenyl-4-(trifluoromethyl)imidazole?
The InChIKey is AOXTWALCODGXLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O2S.2C2H6/c1-25(23,24)14-9-7-13(8-10-14)22-11-15(17(18,19)20)21-16(22)12-5-3-2-4-6-12;2*1-2/h2-11H,1H3;2*1-2H3.
What are the key properties of ethane;1-(4-methylsulfonylphenyl)-2-phenyl-4-(trifluoromethyl)imidazole?
ethane;1-(4-methylsulfonylphenyl)-2-phenyl-4-(trifluoromethyl)imidazole has a molecular weight of 426.50 g/mol, XLogP of 6.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(4-methylsulfonylphenyl)-2-phenyl-4-(trifluoromethyl)imidazole is sourced from PubChem (CID 143007243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).