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

C13H10BrF3N2O2 — CID 57337936

IUPACethyl 2-(4-bromophenyl)-5-(trifluoromethyl)-1H-imidazole-4-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc(Br)cc2)[nH]c1C(F)(F)F
InChIInChI=1S/C13H10BrF3N2O2/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)
InChIKeyVFDCIABXSQEGJA-UHFFFAOYSA-N
MW363.13 g/mol
LogP4.03
Rot. Bonds3

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

ethyl 2-(4-bromophenyl)-5-(trifluoromethyl)-1H-imidazole-4-carboxylate (PubChem CID 57337936) has the molecular formula C13H10BrF3N2O2 and a molecular weight of 363.13 g/mol. Its IUPAC name is ethyl 2-(4-bromophenyl)-5-(trifluoromethyl)-1H-imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-bromophenyl)-5-(trifluoromethyl)-1H-imidazole-4-carboxylate
PubChem CID57337936
Molecular FormulaC13H10BrF3N2O2
Molecular Weight363.13 g/mol
Exact Mass361.99
IUPAC Nameethyl 2-(4-bromophenyl)-5-(trifluoromethyl)-1H-imidazole-4-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc(Br)cc2)[nH]c1C(F)(F)F
InChIInChI=1S/C13H10BrF3N2O2/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)
InChIKeyVFDCIABXSQEGJA-UHFFFAOYSA-N
XLogP4.03
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.13
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-bromophenyl)-5-(trifluoromethyl)-1H-imidazole-4-carboxylate?
The IUPAC name of ethyl 2-(4-bromophenyl)-5-(trifluoromethyl)-1H-imidazole-4-carboxylate (CID 57337936) is ethyl 2-(4-bromophenyl)-5-(trifluoromethyl)-1H-imidazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(4-bromophenyl)-5-(trifluoromethyl)-1H-imidazole-4-carboxylate?
The canonical SMILES for ethyl 2-(4-bromophenyl)-5-(trifluoromethyl)-1H-imidazole-4-carboxylate is CCOC(=O)c1nc(-c2ccc(Br)cc2)[nH]c1C(F)(F)F.
What is the InChIKey of ethyl 2-(4-bromophenyl)-5-(trifluoromethyl)-1H-imidazole-4-carboxylate?
The InChIKey is VFDCIABXSQEGJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrF3N2O2/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-bromophenyl)-5-(trifluoromethyl)-1H-imidazole-4-carboxylate?
ethyl 2-(4-bromophenyl)-5-(trifluoromethyl)-1H-imidazole-4-carboxylate has a molecular weight of 363.13 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-bromophenyl)-5-(trifluoromethyl)-1H-imidazole-4-carboxylate is sourced from PubChem (CID 57337936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).