2-(1-benzothiophen-3-yl)-4-(trifluoromethyl)-1-(2,4,6-trimethylphenyl)imidazole

C21H17F3N2S — CID 140748805

IUPAC2-(1-benzothiophen-3-yl)-4-(trifluoromethyl)-1-(2,4,6-trimethylphenyl)imidazole
SMILESCc1cc(C)c(-n2cc(C(F)(F)F)nc2-c2csc3ccccc23)c(C)c1
InChIInChI=1S/C21H17F3N2S/c1-12-8-13(2)19(14(3)9-12)26-10-18(21(22,23)24)25-20(26)16-11-27-17-7-5-4-6-15(16)17/h4-11H,1-3H3
InChIKeyMLTSAHQGCUIIHL-UHFFFAOYSA-N
MW386.44 g/mol
LogP6.70
Rot. Bonds2

About 2-(1-benzothiophen-3-yl)-4-(trifluoromethyl)-1-(2,4,6-trimethylphenyl)imidazole

2-(1-benzothiophen-3-yl)-4-(trifluoromethyl)-1-(2,4,6-trimethylphenyl)imidazole (PubChem CID 140748805) has the molecular formula C21H17F3N2S and a molecular weight of 386.44 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-yl)-4-(trifluoromethyl)-1-(2,4,6-trimethylphenyl)imidazole.

Molecular Properties

Compound Name2-(1-benzothiophen-3-yl)-4-(trifluoromethyl)-1-(2,4,6-trimethylphenyl)imidazole
PubChem CID140748805
Molecular FormulaC21H17F3N2S
Molecular Weight386.44 g/mol
Exact Mass386.11
IUPAC Name2-(1-benzothiophen-3-yl)-4-(trifluoromethyl)-1-(2,4,6-trimethylphenyl)imidazole
SMILESCc1cc(C)c(-n2cc(C(F)(F)F)nc2-c2csc3ccccc23)c(C)c1
InChIInChI=1S/C21H17F3N2S/c1-12-8-13(2)19(14(3)9-12)26-10-18(21(22,23)24)25-20(26)16-11-27-17-7-5-4-6-15(16)17/h4-11H,1-3H3
InChIKeyMLTSAHQGCUIIHL-UHFFFAOYSA-N
XLogP6.70
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.44
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-3-yl)-4-(trifluoromethyl)-1-(2,4,6-trimethylphenyl)imidazole?
The IUPAC name of 2-(1-benzothiophen-3-yl)-4-(trifluoromethyl)-1-(2,4,6-trimethylphenyl)imidazole (CID 140748805) is 2-(1-benzothiophen-3-yl)-4-(trifluoromethyl)-1-(2,4,6-trimethylphenyl)imidazole.
What is the SMILES notation for 2-(1-benzothiophen-3-yl)-4-(trifluoromethyl)-1-(2,4,6-trimethylphenyl)imidazole?
The canonical SMILES for 2-(1-benzothiophen-3-yl)-4-(trifluoromethyl)-1-(2,4,6-trimethylphenyl)imidazole is Cc1cc(C)c(-n2cc(C(F)(F)F)nc2-c2csc3ccccc23)c(C)c1.
What is the InChIKey of 2-(1-benzothiophen-3-yl)-4-(trifluoromethyl)-1-(2,4,6-trimethylphenyl)imidazole?
The InChIKey is MLTSAHQGCUIIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2S/c1-12-8-13(2)19(14(3)9-12)26-10-18(21(22,23)24)25-20(26)16-11-27-17-7-5-4-6-15(16)17/h4-11H,1-3H3.
What are the key properties of 2-(1-benzothiophen-3-yl)-4-(trifluoromethyl)-1-(2,4,6-trimethylphenyl)imidazole?
2-(1-benzothiophen-3-yl)-4-(trifluoromethyl)-1-(2,4,6-trimethylphenyl)imidazole has a molecular weight of 386.44 g/mol, XLogP of 6.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-3-yl)-4-(trifluoromethyl)-1-(2,4,6-trimethylphenyl)imidazole is sourced from PubChem (CID 140748805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).