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

C14H13F3N2O2 — CID 53404404

IUPACethyl 5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazole-4-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc(C(F)(F)F)cc2)[nH]c1C
InChIInChI=1S/C14H13F3N2O2/c1-3-21-13(20)11-8(2)18-12(19-11)9-4-6-10(7-5-9)14(15,16)17/h4-7H,3H2,1-2H3,(H,18,19)
InChIKeyBZDLFGDRBIXYSV-UHFFFAOYSA-N
MW298.26 g/mol
LogP3.58
Rot. Bonds3

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

ethyl 5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazole-4-carboxylate (PubChem CID 53404404) has the molecular formula C14H13F3N2O2 and a molecular weight of 298.26 g/mol. Its IUPAC name is ethyl 5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazole-4-carboxylate
PubChem CID53404404
Molecular FormulaC14H13F3N2O2
Molecular Weight298.26 g/mol
Exact Mass298.09
IUPAC Nameethyl 5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazole-4-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc(C(F)(F)F)cc2)[nH]c1C
InChIInChI=1S/C14H13F3N2O2/c1-3-21-13(20)11-8(2)18-12(19-11)9-4-6-10(7-5-9)14(15,16)17/h4-7H,3H2,1-2H3,(H,18,19)
InChIKeyBZDLFGDRBIXYSV-UHFFFAOYSA-N
XLogP3.58
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl 5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazole-4-carboxylate?
The IUPAC name of ethyl 5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazole-4-carboxylate (CID 53404404) is ethyl 5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazole-4-carboxylate.
What is the SMILES notation for ethyl 5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazole-4-carboxylate?
The canonical SMILES for ethyl 5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazole-4-carboxylate is CCOC(=O)c1nc(-c2ccc(C(F)(F)F)cc2)[nH]c1C.
What is the InChIKey of ethyl 5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazole-4-carboxylate?
The InChIKey is BZDLFGDRBIXYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O2/c1-3-21-13(20)11-8(2)18-12(19-11)9-4-6-10(7-5-9)14(15,16)17/h4-7H,3H2,1-2H3,(H,18,19).
What are the key properties of ethyl 5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazole-4-carboxylate?
ethyl 5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazole-4-carboxylate has a molecular weight of 298.26 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazole-4-carboxylate is sourced from PubChem (CID 53404404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).