1-[4-[4-bromo-5-(trifluoromethyl)-1H-imidazol-2-yl]-3-chloro-5-fluorophenyl]-2,2,2-trifluoroethanone

C12H3BrClF7N2O — CID 20551812

IUPAC1-[4-[4-bromo-5-(trifluoromethyl)-1H-imidazol-2-yl]-3-chloro-5-fluorophenyl]-2,2,2-trifluoroethanone
SMILESO=C(c1cc(F)c(-c2nc(Br)c(C(F)(F)F)[nH]2)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C12H3BrClF7N2O/c13-9-7(11(16,17)18)22-10(23-9)6-4(14)1-3(2-5(6)15)8(24)12(19,20)21/h1-2H,(H,22,23)
InChIKeyOHUZFFPBIOZTGH-UHFFFAOYSA-N
MW439.51 g/mol
LogP5.40
Rot. Bonds2

About 1-[4-[4-bromo-5-(trifluoromethyl)-1H-imidazol-2-yl]-3-chloro-5-fluorophenyl]-2,2,2-trifluoroethanone

1-[4-[4-bromo-5-(trifluoromethyl)-1H-imidazol-2-yl]-3-chloro-5-fluorophenyl]-2,2,2-trifluoroethanone (PubChem CID 20551812) has the molecular formula C12H3BrClF7N2O and a molecular weight of 439.51 g/mol. Its IUPAC name is 1-[4-[4-bromo-5-(trifluoromethyl)-1H-imidazol-2-yl]-3-chloro-5-fluorophenyl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[4-[4-bromo-5-(trifluoromethyl)-1H-imidazol-2-yl]-3-chloro-5-fluorophenyl]-2,2,2-trifluoroethanone
PubChem CID20551812
Molecular FormulaC12H3BrClF7N2O
Molecular Weight439.51 g/mol
Exact Mass437.90
IUPAC Name1-[4-[4-bromo-5-(trifluoromethyl)-1H-imidazol-2-yl]-3-chloro-5-fluorophenyl]-2,2,2-trifluoroethanone
SMILESO=C(c1cc(F)c(-c2nc(Br)c(C(F)(F)F)[nH]2)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C12H3BrClF7N2O/c13-9-7(11(16,17)18)22-10(23-9)6-4(14)1-3(2-5(6)15)8(24)12(19,20)21/h1-2H,(H,22,23)
InChIKeyOHUZFFPBIOZTGH-UHFFFAOYSA-N
XLogP5.40
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.51
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-bromo-5-(trifluoromethyl)-1H-imidazol-2-yl]-3-chloro-5-fluorophenyl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[4-[4-bromo-5-(trifluoromethyl)-1H-imidazol-2-yl]-3-chloro-5-fluorophenyl]-2,2,2-trifluoroethanone (CID 20551812) is 1-[4-[4-bromo-5-(trifluoromethyl)-1H-imidazol-2-yl]-3-chloro-5-fluorophenyl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[4-[4-bromo-5-(trifluoromethyl)-1H-imidazol-2-yl]-3-chloro-5-fluorophenyl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[4-[4-bromo-5-(trifluoromethyl)-1H-imidazol-2-yl]-3-chloro-5-fluorophenyl]-2,2,2-trifluoroethanone is O=C(c1cc(F)c(-c2nc(Br)c(C(F)(F)F)[nH]2)c(Cl)c1)C(F)(F)F.
What is the InChIKey of 1-[4-[4-bromo-5-(trifluoromethyl)-1H-imidazol-2-yl]-3-chloro-5-fluorophenyl]-2,2,2-trifluoroethanone?
The InChIKey is OHUZFFPBIOZTGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H3BrClF7N2O/c13-9-7(11(16,17)18)22-10(23-9)6-4(14)1-3(2-5(6)15)8(24)12(19,20)21/h1-2H,(H,22,23).
What are the key properties of 1-[4-[4-bromo-5-(trifluoromethyl)-1H-imidazol-2-yl]-3-chloro-5-fluorophenyl]-2,2,2-trifluoroethanone?
1-[4-[4-bromo-5-(trifluoromethyl)-1H-imidazol-2-yl]-3-chloro-5-fluorophenyl]-2,2,2-trifluoroethanone has a molecular weight of 439.51 g/mol, XLogP of 5.40, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-bromo-5-(trifluoromethyl)-1H-imidazol-2-yl]-3-chloro-5-fluorophenyl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 20551812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).