1-[1-(4-bromophenyl)-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]ethanone

C18H12BrF3N2O — CID 59251489

IUPAC1-[1-(4-bromophenyl)-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]ethanone
SMILESCC(=O)c1cn(-c2ccc(Br)cc2)c(-c2ccccc2C(F)(F)F)n1
InChIInChI=1S/C18H12BrF3N2O/c1-11(25)16-10-24(13-8-6-12(19)7-9-13)17(23-16)14-4-2-3-5-15(14)18(20,21)22/h2-10H,1H3
InChIKeyYRXNBQNXVVOAQJ-UHFFFAOYSA-N
MW409.21 g/mol
LogP5.52
Rot. Bonds3

About 1-[1-(4-bromophenyl)-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]ethanone

1-[1-(4-bromophenyl)-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]ethanone (PubChem CID 59251489) has the molecular formula C18H12BrF3N2O and a molecular weight of 409.21 g/mol. Its IUPAC name is 1-[1-(4-bromophenyl)-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[1-(4-bromophenyl)-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]ethanone
PubChem CID59251489
Molecular FormulaC18H12BrF3N2O
Molecular Weight409.21 g/mol
Exact Mass408.01
IUPAC Name1-[1-(4-bromophenyl)-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]ethanone
SMILESCC(=O)c1cn(-c2ccc(Br)cc2)c(-c2ccccc2C(F)(F)F)n1
InChIInChI=1S/C18H12BrF3N2O/c1-11(25)16-10-24(13-8-6-12(19)7-9-13)17(23-16)14-4-2-3-5-15(14)18(20,21)22/h2-10H,1H3
InChIKeyYRXNBQNXVVOAQJ-UHFFFAOYSA-N
XLogP5.52
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.21
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-bromophenyl)-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]ethanone?
The IUPAC name of 1-[1-(4-bromophenyl)-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]ethanone (CID 59251489) is 1-[1-(4-bromophenyl)-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]ethanone.
What is the SMILES notation for 1-[1-(4-bromophenyl)-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]ethanone?
The canonical SMILES for 1-[1-(4-bromophenyl)-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]ethanone is CC(=O)c1cn(-c2ccc(Br)cc2)c(-c2ccccc2C(F)(F)F)n1.
What is the InChIKey of 1-[1-(4-bromophenyl)-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]ethanone?
The InChIKey is YRXNBQNXVVOAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrF3N2O/c1-11(25)16-10-24(13-8-6-12(19)7-9-13)17(23-16)14-4-2-3-5-15(14)18(20,21)22/h2-10H,1H3.
What are the key properties of 1-[1-(4-bromophenyl)-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]ethanone?
1-[1-(4-bromophenyl)-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]ethanone has a molecular weight of 409.21 g/mol, XLogP of 5.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-bromophenyl)-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]ethanone is sourced from PubChem (CID 59251489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).