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

C14H13F3N2O3 — CID 53404402

IUPACethyl 5-methyl-2-[4-(trifluoromethoxy)phenyl]-1H-imidazole-4-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc(OC(F)(F)F)cc2)[nH]c1C
InChIInChI=1S/C14H13F3N2O3/c1-3-21-13(20)11-8(2)18-12(19-11)9-4-6-10(7-5-9)22-14(15,16)17/h4-7H,3H2,1-2H3,(H,18,19)
InChIKeyNXBWBOSSEPATOL-UHFFFAOYSA-N
MW314.26 g/mol
LogP3.46
Rot. Bonds4

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

ethyl 5-methyl-2-[4-(trifluoromethoxy)phenyl]-1H-imidazole-4-carboxylate (PubChem CID 53404402) has the molecular formula C14H13F3N2O3 and a molecular weight of 314.26 g/mol. Its IUPAC name is ethyl 5-methyl-2-[4-(trifluoromethoxy)phenyl]-1H-imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-2-[4-(trifluoromethoxy)phenyl]-1H-imidazole-4-carboxylate
PubChem CID53404402
Molecular FormulaC14H13F3N2O3
Molecular Weight314.26 g/mol
Exact Mass314.09
IUPAC Nameethyl 5-methyl-2-[4-(trifluoromethoxy)phenyl]-1H-imidazole-4-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc(OC(F)(F)F)cc2)[nH]c1C
InChIInChI=1S/C14H13F3N2O3/c1-3-21-13(20)11-8(2)18-12(19-11)9-4-6-10(7-5-9)22-14(15,16)17/h4-7H,3H2,1-2H3,(H,18,19)
InChIKeyNXBWBOSSEPATOL-UHFFFAOYSA-N
XLogP3.46
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.26
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-2-[4-(trifluoromethoxy)phenyl]-1H-imidazole-4-carboxylate?
The IUPAC name of ethyl 5-methyl-2-[4-(trifluoromethoxy)phenyl]-1H-imidazole-4-carboxylate (CID 53404402) is ethyl 5-methyl-2-[4-(trifluoromethoxy)phenyl]-1H-imidazole-4-carboxylate.
What is the SMILES notation for ethyl 5-methyl-2-[4-(trifluoromethoxy)phenyl]-1H-imidazole-4-carboxylate?
The canonical SMILES for ethyl 5-methyl-2-[4-(trifluoromethoxy)phenyl]-1H-imidazole-4-carboxylate is CCOC(=O)c1nc(-c2ccc(OC(F)(F)F)cc2)[nH]c1C.
What is the InChIKey of ethyl 5-methyl-2-[4-(trifluoromethoxy)phenyl]-1H-imidazole-4-carboxylate?
The InChIKey is NXBWBOSSEPATOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O3/c1-3-21-13(20)11-8(2)18-12(19-11)9-4-6-10(7-5-9)22-14(15,16)17/h4-7H,3H2,1-2H3,(H,18,19).
What are the key properties of ethyl 5-methyl-2-[4-(trifluoromethoxy)phenyl]-1H-imidazole-4-carboxylate?
ethyl 5-methyl-2-[4-(trifluoromethoxy)phenyl]-1H-imidazole-4-carboxylate has a molecular weight of 314.26 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-2-[4-(trifluoromethoxy)phenyl]-1H-imidazole-4-carboxylate is sourced from PubChem (CID 53404402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).