ethyl 2-[3-bromo-2,6-dichloro-4-(trifluoromethyl)phenyl]-1H-imidazole-5-carboxylate

C13H8BrCl2F3N2O2 — CID 88502944

IUPACethyl 2-[3-bromo-2,6-dichloro-4-(trifluoromethyl)phenyl]-1H-imidazole-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2c(Cl)cc(C(F)(F)F)c(Br)c2Cl)[nH]1
InChIInChI=1S/C13H8BrCl2F3N2O2/c1-2-23-12(22)7-4-20-11(21-7)8-6(15)3-5(13(17,18)19)9(14)10(8)16/h3-4H,2H2,1H3,(H,20,21)
InChIKeyGUKQWDDQXRPJSH-UHFFFAOYSA-N
MW432.02 g/mol
LogP5.34
Rot. Bonds3

About ethyl 2-[3-bromo-2,6-dichloro-4-(trifluoromethyl)phenyl]-1H-imidazole-5-carboxylate

ethyl 2-[3-bromo-2,6-dichloro-4-(trifluoromethyl)phenyl]-1H-imidazole-5-carboxylate (PubChem CID 88502944) has the molecular formula C13H8BrCl2F3N2O2 and a molecular weight of 432.02 g/mol. Its IUPAC name is ethyl 2-[3-bromo-2,6-dichloro-4-(trifluoromethyl)phenyl]-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-bromo-2,6-dichloro-4-(trifluoromethyl)phenyl]-1H-imidazole-5-carboxylate
PubChem CID88502944
Molecular FormulaC13H8BrCl2F3N2O2
Molecular Weight432.02 g/mol
Exact Mass429.91
IUPAC Nameethyl 2-[3-bromo-2,6-dichloro-4-(trifluoromethyl)phenyl]-1H-imidazole-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2c(Cl)cc(C(F)(F)F)c(Br)c2Cl)[nH]1
InChIInChI=1S/C13H8BrCl2F3N2O2/c1-2-23-12(22)7-4-20-11(21-7)8-6(15)3-5(13(17,18)19)9(14)10(8)16/h3-4H,2H2,1H3,(H,20,21)
InChIKeyGUKQWDDQXRPJSH-UHFFFAOYSA-N
XLogP5.34
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.02
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-bromo-2,6-dichloro-4-(trifluoromethyl)phenyl]-1H-imidazole-5-carboxylate?
The IUPAC name of ethyl 2-[3-bromo-2,6-dichloro-4-(trifluoromethyl)phenyl]-1H-imidazole-5-carboxylate (CID 88502944) is ethyl 2-[3-bromo-2,6-dichloro-4-(trifluoromethyl)phenyl]-1H-imidazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[3-bromo-2,6-dichloro-4-(trifluoromethyl)phenyl]-1H-imidazole-5-carboxylate?
The canonical SMILES for ethyl 2-[3-bromo-2,6-dichloro-4-(trifluoromethyl)phenyl]-1H-imidazole-5-carboxylate is CCOC(=O)c1cnc(-c2c(Cl)cc(C(F)(F)F)c(Br)c2Cl)[nH]1.
What is the InChIKey of ethyl 2-[3-bromo-2,6-dichloro-4-(trifluoromethyl)phenyl]-1H-imidazole-5-carboxylate?
The InChIKey is GUKQWDDQXRPJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrCl2F3N2O2/c1-2-23-12(22)7-4-20-11(21-7)8-6(15)3-5(13(17,18)19)9(14)10(8)16/h3-4H,2H2,1H3,(H,20,21).
What are the key properties of ethyl 2-[3-bromo-2,6-dichloro-4-(trifluoromethyl)phenyl]-1H-imidazole-5-carboxylate?
ethyl 2-[3-bromo-2,6-dichloro-4-(trifluoromethyl)phenyl]-1H-imidazole-5-carboxylate has a molecular weight of 432.02 g/mol, XLogP of 5.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-bromo-2,6-dichloro-4-(trifluoromethyl)phenyl]-1H-imidazole-5-carboxylate is sourced from PubChem (CID 88502944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).