ethyl 3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxylate

C14H11F3N4O3 — CID 5300211

IUPACethyl 3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxylate
SMILESCCOC(=O)c1nc(Cn2c(C(F)(F)F)nc3ccccc32)no1
InChIInChI=1S/C14H11F3N4O3/c1-2-23-12(22)11-19-10(20-24-11)7-21-9-6-4-3-5-8(9)18-13(21)14(15,16)17/h3-6H,2,7H2,1H3
InChIKeyDQHBQTGRUBXLJA-UHFFFAOYSA-N
MW340.26 g/mol
LogP2.66
Rot. Bonds4

About ethyl 3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxylate

ethyl 3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxylate (PubChem CID 5300211) has the molecular formula C14H11F3N4O3 and a molecular weight of 340.26 g/mol. Its IUPAC name is ethyl 3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxylate
PubChem CID5300211
Molecular FormulaC14H11F3N4O3
Molecular Weight340.26 g/mol
Exact Mass340.08
IUPAC Nameethyl 3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxylate
SMILESCCOC(=O)c1nc(Cn2c(C(F)(F)F)nc3ccccc32)no1
InChIInChI=1S/C14H11F3N4O3/c1-2-23-12(22)11-19-10(20-24-11)7-21-9-6-4-3-5-8(9)18-13(21)14(15,16)17/h3-6H,2,7H2,1H3
InChIKeyDQHBQTGRUBXLJA-UHFFFAOYSA-N
XLogP2.66
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxylate?
The IUPAC name of ethyl 3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxylate (CID 5300211) is ethyl 3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxylate?
The canonical SMILES for ethyl 3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxylate is CCOC(=O)c1nc(Cn2c(C(F)(F)F)nc3ccccc32)no1.
What is the InChIKey of ethyl 3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxylate?
The InChIKey is DQHBQTGRUBXLJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N4O3/c1-2-23-12(22)11-19-10(20-24-11)7-21-9-6-4-3-5-8(9)18-13(21)14(15,16)17/h3-6H,2,7H2,1H3.
What are the key properties of ethyl 3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxylate?
ethyl 3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxylate has a molecular weight of 340.26 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxylate is sourced from PubChem (CID 5300211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).