ethyl 2-phenyl-5-(trifluoromethyl)-1H-imidazole-4-carboxylate

C13H11F3N2O2 — CID 57337934

IUPACethyl 2-phenyl-5-(trifluoromethyl)-1H-imidazole-4-carboxylate
SMILESCCOC(=O)c1nc(-c2ccccc2)[nH]c1C(F)(F)F
InChIInChI=1S/C13H11F3N2O2/c1-2-20-12(19)9-10(13(14,15)16)18-11(17-9)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,17,18)
InChIKeyQMGZSOBQSKHVAW-UHFFFAOYSA-N
MW284.24 g/mol
LogP3.27
Rot. Bonds3

About ethyl 2-phenyl-5-(trifluoromethyl)-1H-imidazole-4-carboxylate

ethyl 2-phenyl-5-(trifluoromethyl)-1H-imidazole-4-carboxylate (PubChem CID 57337934) has the molecular formula C13H11F3N2O2 and a molecular weight of 284.24 g/mol. Its IUPAC name is ethyl 2-phenyl-5-(trifluoromethyl)-1H-imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-phenyl-5-(trifluoromethyl)-1H-imidazole-4-carboxylate
PubChem CID57337934
Molecular FormulaC13H11F3N2O2
Molecular Weight284.24 g/mol
Exact Mass284.08
IUPAC Nameethyl 2-phenyl-5-(trifluoromethyl)-1H-imidazole-4-carboxylate
SMILESCCOC(=O)c1nc(-c2ccccc2)[nH]c1C(F)(F)F
InChIInChI=1S/C13H11F3N2O2/c1-2-20-12(19)9-10(13(14,15)16)18-11(17-9)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,17,18)
InChIKeyQMGZSOBQSKHVAW-UHFFFAOYSA-N
XLogP3.27
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.24
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-phenyl-5-(trifluoromethyl)-1H-imidazole-4-carboxylate?
The IUPAC name of ethyl 2-phenyl-5-(trifluoromethyl)-1H-imidazole-4-carboxylate (CID 57337934) is ethyl 2-phenyl-5-(trifluoromethyl)-1H-imidazole-4-carboxylate.
What is the SMILES notation for ethyl 2-phenyl-5-(trifluoromethyl)-1H-imidazole-4-carboxylate?
The canonical SMILES for ethyl 2-phenyl-5-(trifluoromethyl)-1H-imidazole-4-carboxylate is CCOC(=O)c1nc(-c2ccccc2)[nH]c1C(F)(F)F.
What is the InChIKey of ethyl 2-phenyl-5-(trifluoromethyl)-1H-imidazole-4-carboxylate?
The InChIKey is QMGZSOBQSKHVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O2/c1-2-20-12(19)9-10(13(14,15)16)18-11(17-9)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,17,18).
What are the key properties of ethyl 2-phenyl-5-(trifluoromethyl)-1H-imidazole-4-carboxylate?
ethyl 2-phenyl-5-(trifluoromethyl)-1H-imidazole-4-carboxylate has a molecular weight of 284.24 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-phenyl-5-(trifluoromethyl)-1H-imidazole-4-carboxylate is sourced from PubChem (CID 57337934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).