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

C13H11F3N2O2 — CID 170628931

IUPACethyl 1-phenyl-2-(trifluoromethyl)imidazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2ccccc2)c(C(F)(F)F)n1
InChIInChI=1S/C13H11F3N2O2/c1-2-20-11(19)10-8-18(9-6-4-3-5-7-9)12(17-10)13(14,15)16/h3-8H,2H2,1H3
InChIKeyPUECUTXPDRRYDS-UHFFFAOYSA-N
MW284.24 g/mol
LogP3.07
Rot. Bonds3

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

ethyl 1-phenyl-2-(trifluoromethyl)imidazole-4-carboxylate (PubChem CID 170628931) has the molecular formula C13H11F3N2O2 and a molecular weight of 284.24 g/mol. Its IUPAC name is ethyl 1-phenyl-2-(trifluoromethyl)imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-phenyl-2-(trifluoromethyl)imidazole-4-carboxylate
PubChem CID170628931
Molecular FormulaC13H11F3N2O2
Molecular Weight284.24 g/mol
Exact Mass284.08
IUPAC Nameethyl 1-phenyl-2-(trifluoromethyl)imidazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2ccccc2)c(C(F)(F)F)n1
InChIInChI=1S/C13H11F3N2O2/c1-2-20-11(19)10-8-18(9-6-4-3-5-7-9)12(17-10)13(14,15)16/h3-8H,2H2,1H3
InChIKeyPUECUTXPDRRYDS-UHFFFAOYSA-N
XLogP3.07
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.24
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-[(4-methoxyphenyl)methyl]-2-(trifluoromethyl)imidazole-4-carboxylate
CID 162684166
diethyl 3-hydroxy-1-phenylpyrrole-2,4-dicarboxylate
CID 71370863
ethyl 1-(3-chlorophenyl)-2-(2-fluorophenyl)imidazole-4-carboxylate
CID 67032137
ethyl 5-methyl-1-phenylpyrrole-3-carboxylate
CID 86012716
ethyl 1-phenyl-3-(1,2,2,2-tetrafluoro-1-hydroxyethyl)pyrazole-4-carboxylate
CID 163934460
ethyl 1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazole-4-carboxylate;1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazole-4-carboxamide
CID 159776110
ethyl 5-methyl-1-phenylpyrazole-3-carboxylate
CID 10900438
ethyl 5-phenylimidazo[1,2-a]pyrimidine-2-carboxylate
CID 103200747
ethyl 1-phenyl-4-(trifluoromethoxy)pyrazole-3-carboxylate
CID 175260189
ethyl 5-(1-hydroxy-2-methylpropan-2-yl)-1-phenyl-1,2,4-triazole-3-carboxylate
CID 63382177
ethyl 1,5-diphenyl-2-(trifluoromethyl)pyrrole-3-carboxylate
CID 134834275
ethyl 1-benzyl-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 126676525

Frequently Asked Questions

What is the IUPAC name of ethyl 1-phenyl-2-(trifluoromethyl)imidazole-4-carboxylate?
The IUPAC name of ethyl 1-phenyl-2-(trifluoromethyl)imidazole-4-carboxylate (CID 170628931) is ethyl 1-phenyl-2-(trifluoromethyl)imidazole-4-carboxylate.
What is the SMILES notation for ethyl 1-phenyl-2-(trifluoromethyl)imidazole-4-carboxylate?
The canonical SMILES for ethyl 1-phenyl-2-(trifluoromethyl)imidazole-4-carboxylate is CCOC(=O)c1cn(-c2ccccc2)c(C(F)(F)F)n1.
What is the InChIKey of ethyl 1-phenyl-2-(trifluoromethyl)imidazole-4-carboxylate?
The InChIKey is PUECUTXPDRRYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O2/c1-2-20-11(19)10-8-18(9-6-4-3-5-7-9)12(17-10)13(14,15)16/h3-8H,2H2,1H3.
What are the key properties of ethyl 1-phenyl-2-(trifluoromethyl)imidazole-4-carboxylate?
ethyl 1-phenyl-2-(trifluoromethyl)imidazole-4-carboxylate has a molecular weight of 284.24 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-phenyl-2-(trifluoromethyl)imidazole-4-carboxylate is sourced from PubChem (CID 170628931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).