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

C13H10ClF3N2O2 — CID 123663096

IUPACethyl 2-(4-chlorophenyl)-5-(trifluoromethyl)-1H-imidazole-4-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc(Cl)cc2)[nH]c1C(F)(F)F
InChIInChI=1S/C13H10ClF3N2O2/c1-2-21-12(20)9-10(13(15,16)17)19-11(18-9)7-3-5-8(14)6-4-7/h3-6H,2H2,1H3,(H,18,19)
InChIKeyPORQFZQVEKWMKP-UHFFFAOYSA-N
MW318.68 g/mol
LogP3.93
Rot. Bonds3

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

ethyl 2-(4-chlorophenyl)-5-(trifluoromethyl)-1H-imidazole-4-carboxylate (PubChem CID 123663096) has the molecular formula C13H10ClF3N2O2 and a molecular weight of 318.68 g/mol. Its IUPAC name is ethyl 2-(4-chlorophenyl)-5-(trifluoromethyl)-1H-imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-chlorophenyl)-5-(trifluoromethyl)-1H-imidazole-4-carboxylate
PubChem CID123663096
Molecular FormulaC13H10ClF3N2O2
Molecular Weight318.68 g/mol
Exact Mass318.04
IUPAC Nameethyl 2-(4-chlorophenyl)-5-(trifluoromethyl)-1H-imidazole-4-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc(Cl)cc2)[nH]c1C(F)(F)F
InChIInChI=1S/C13H10ClF3N2O2/c1-2-21-12(20)9-10(13(15,16)17)19-11(18-9)7-3-5-8(14)6-4-7/h3-6H,2H2,1H3,(H,18,19)
InChIKeyPORQFZQVEKWMKP-UHFFFAOYSA-N
XLogP3.93
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.68
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(4-bromophenyl)-5-(trifluoromethyl)-1H-imidazole-4-carboxylate
CID 57337936
ethyl 2-(3-chloro-4-fluorophenyl)-5-methyl-1H-imidazole-4-carboxylate
CID 62533448
ethyl 2-(4-fluorophenyl)-5-methyl-1H-imidazole-4-carboxylate
CID 43445087
ethyl 2-ethyl-5-(trifluoromethyl)-1H-imidazole-4-carboxylate
CID 95498234
ethyl 2-(4-methoxyphenyl)-5-methyl-1H-imidazole-4-carboxylate
CID 43445125
ethyl 2-(4-chlorophenyl)-3H-benzimidazole-5-carboxylate
CID 91673681
ethyl 5,6-bis(4-chlorophenyl)-3-(hydroxymethyl)pyrazine-2-carboxylate
CID 69142158
ethyl 4-acetyl-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-3-carboxylate
CID 162535284
2-(4-chlorophenyl)-N-ethoxy-N,5-diethyl-1H-imidazole-4-carboxamide
CID 166358895
ethyl 4,5-dichloro-3-(4-chlorophenyl)-1H-pyrrole-2-carboxylate
CID 177256247
ethyl 5-(4-chlorophenoxy)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-triazine-6-carboxylate
CID 71228347
ethyl 4-(4-chlorophenyl)-1H-pyrazole-5-carboxylate
CID 44515223

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-chlorophenyl)-5-(trifluoromethyl)-1H-imidazole-4-carboxylate?
The IUPAC name of ethyl 2-(4-chlorophenyl)-5-(trifluoromethyl)-1H-imidazole-4-carboxylate (CID 123663096) is ethyl 2-(4-chlorophenyl)-5-(trifluoromethyl)-1H-imidazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(4-chlorophenyl)-5-(trifluoromethyl)-1H-imidazole-4-carboxylate?
The canonical SMILES for ethyl 2-(4-chlorophenyl)-5-(trifluoromethyl)-1H-imidazole-4-carboxylate is CCOC(=O)c1nc(-c2ccc(Cl)cc2)[nH]c1C(F)(F)F.
What is the InChIKey of ethyl 2-(4-chlorophenyl)-5-(trifluoromethyl)-1H-imidazole-4-carboxylate?
The InChIKey is PORQFZQVEKWMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF3N2O2/c1-2-21-12(20)9-10(13(15,16)17)19-11(18-9)7-3-5-8(14)6-4-7/h3-6H,2H2,1H3,(H,18,19).
What are the key properties of ethyl 2-(4-chlorophenyl)-5-(trifluoromethyl)-1H-imidazole-4-carboxylate?
ethyl 2-(4-chlorophenyl)-5-(trifluoromethyl)-1H-imidazole-4-carboxylate has a molecular weight of 318.68 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-chlorophenyl)-5-(trifluoromethyl)-1H-imidazole-4-carboxylate is sourced from PubChem (CID 123663096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).