4-bromo-2-[2-chloro-6-fluoro-4-(1,1,2,2,2-pentafluoroethyl)phenyl]-5-(trifluoromethyl)-1H-imidazole

C12H3BrClF9N2 — CID 20551778

IUPAC4-bromo-2-[2-chloro-6-fluoro-4-(1,1,2,2,2-pentafluoroethyl)phenyl]-5-(trifluoromethyl)-1H-imidazole
SMILESFc1cc(C(F)(F)C(F)(F)F)cc(Cl)c1-c1nc(Br)c(C(F)(F)F)[nH]1
InChIInChI=1S/C12H3BrClF9N2/c13-8-7(11(18,19)20)24-9(25-8)6-4(14)1-3(2-5(6)15)10(16,17)12(21,22)23/h1-2H,(H,24,25)
InChIKeyXKLPGVSUGWWKEL-UHFFFAOYSA-N
MW461.51 g/mol
LogP6.30
Rot. Bonds2

About 4-bromo-2-[2-chloro-6-fluoro-4-(1,1,2,2,2-pentafluoroethyl)phenyl]-5-(trifluoromethyl)-1H-imidazole

4-bromo-2-[2-chloro-6-fluoro-4-(1,1,2,2,2-pentafluoroethyl)phenyl]-5-(trifluoromethyl)-1H-imidazole (PubChem CID 20551778) has the molecular formula C12H3BrClF9N2 and a molecular weight of 461.51 g/mol. Its IUPAC name is 4-bromo-2-[2-chloro-6-fluoro-4-(1,1,2,2,2-pentafluoroethyl)phenyl]-5-(trifluoromethyl)-1H-imidazole.

Molecular Properties

Compound Name4-bromo-2-[2-chloro-6-fluoro-4-(1,1,2,2,2-pentafluoroethyl)phenyl]-5-(trifluoromethyl)-1H-imidazole
PubChem CID20551778
Molecular FormulaC12H3BrClF9N2
Molecular Weight461.51 g/mol
Exact Mass459.90
IUPAC Name4-bromo-2-[2-chloro-6-fluoro-4-(1,1,2,2,2-pentafluoroethyl)phenyl]-5-(trifluoromethyl)-1H-imidazole
SMILESFc1cc(C(F)(F)C(F)(F)F)cc(Cl)c1-c1nc(Br)c(C(F)(F)F)[nH]1
InChIInChI=1S/C12H3BrClF9N2/c13-8-7(11(18,19)20)24-9(25-8)6-4(14)1-3(2-5(6)15)10(16,17)12(21,22)23/h1-2H,(H,24,25)
InChIKeyXKLPGVSUGWWKEL-UHFFFAOYSA-N
XLogP6.30
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.51
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[2-chloro-6-fluoro-4-(1,1,2,2,2-pentafluoroethyl)phenyl]-5-(trifluoromethyl)-1H-imidazole?
The IUPAC name of 4-bromo-2-[2-chloro-6-fluoro-4-(1,1,2,2,2-pentafluoroethyl)phenyl]-5-(trifluoromethyl)-1H-imidazole (CID 20551778) is 4-bromo-2-[2-chloro-6-fluoro-4-(1,1,2,2,2-pentafluoroethyl)phenyl]-5-(trifluoromethyl)-1H-imidazole.
What is the SMILES notation for 4-bromo-2-[2-chloro-6-fluoro-4-(1,1,2,2,2-pentafluoroethyl)phenyl]-5-(trifluoromethyl)-1H-imidazole?
The canonical SMILES for 4-bromo-2-[2-chloro-6-fluoro-4-(1,1,2,2,2-pentafluoroethyl)phenyl]-5-(trifluoromethyl)-1H-imidazole is Fc1cc(C(F)(F)C(F)(F)F)cc(Cl)c1-c1nc(Br)c(C(F)(F)F)[nH]1.
What is the InChIKey of 4-bromo-2-[2-chloro-6-fluoro-4-(1,1,2,2,2-pentafluoroethyl)phenyl]-5-(trifluoromethyl)-1H-imidazole?
The InChIKey is XKLPGVSUGWWKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H3BrClF9N2/c13-8-7(11(18,19)20)24-9(25-8)6-4(14)1-3(2-5(6)15)10(16,17)12(21,22)23/h1-2H,(H,24,25).
What are the key properties of 4-bromo-2-[2-chloro-6-fluoro-4-(1,1,2,2,2-pentafluoroethyl)phenyl]-5-(trifluoromethyl)-1H-imidazole?
4-bromo-2-[2-chloro-6-fluoro-4-(1,1,2,2,2-pentafluoroethyl)phenyl]-5-(trifluoromethyl)-1H-imidazole has a molecular weight of 461.51 g/mol, XLogP of 6.30, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[2-chloro-6-fluoro-4-(1,1,2,2,2-pentafluoroethyl)phenyl]-5-(trifluoromethyl)-1H-imidazole is sourced from PubChem (CID 20551778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).