1-phenyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]imidazole

C17H13F3N2S — CID 3696046

IUPAC1-phenyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]imidazole
SMILESFC(F)(F)c1ccc(CSc2nccn2-c2ccccc2)cc1
InChIInChI=1S/C17H13F3N2S/c18-17(19,20)14-8-6-13(7-9-14)12-23-16-21-10-11-22(16)15-4-2-1-3-5-15/h1-11H,12H2
InChIKeyBLFXIQOXFXUXCT-UHFFFAOYSA-N
MW334.37 g/mol
LogP5.18
Rot. Bonds4

About 1-phenyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]imidazole

1-phenyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]imidazole (PubChem CID 3696046) has the molecular formula C17H13F3N2S and a molecular weight of 334.37 g/mol. Its IUPAC name is 1-phenyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]imidazole.

Molecular Properties

Compound Name1-phenyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]imidazole
PubChem CID3696046
Molecular FormulaC17H13F3N2S
Molecular Weight334.37 g/mol
Exact Mass334.08
IUPAC Name1-phenyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]imidazole
SMILESFC(F)(F)c1ccc(CSc2nccn2-c2ccccc2)cc1
InChIInChI=1S/C17H13F3N2S/c18-17(19,20)14-8-6-13(7-9-14)12-23-16-21-10-11-22(16)15-4-2-1-3-5-15/h1-11H,12H2
InChIKeyBLFXIQOXFXUXCT-UHFFFAOYSA-N
XLogP5.18
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.37
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]imidazole?
The IUPAC name of 1-phenyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]imidazole (CID 3696046) is 1-phenyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]imidazole.
What is the SMILES notation for 1-phenyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]imidazole?
The canonical SMILES for 1-phenyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]imidazole is FC(F)(F)c1ccc(CSc2nccn2-c2ccccc2)cc1.
What is the InChIKey of 1-phenyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]imidazole?
The InChIKey is BLFXIQOXFXUXCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2S/c18-17(19,20)14-8-6-13(7-9-14)12-23-16-21-10-11-22(16)15-4-2-1-3-5-15/h1-11H,12H2.
What are the key properties of 1-phenyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]imidazole?
1-phenyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]imidazole has a molecular weight of 334.37 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]imidazole is sourced from PubChem (CID 3696046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).