2-(3-bromophenoxy)-N-methyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]benzamide

C20H17BrF3N3O2 — CID 56508797

IUPAC2-(3-bromophenoxy)-N-methyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]benzamide
SMILESCN(Cc1nccn1CC(F)(F)F)C(=O)c1ccccc1Oc1cccc(Br)c1
InChIInChI=1S/C20H17BrF3N3O2/c1-26(12-18-25-9-10-27(18)13-20(22,23)24)19(28)16-7-2-3-8-17(16)29-15-6-4-5-14(21)11-15/h2-11H,12-13H2,1H3
InChIKeyLWQNCNKOOFSXKU-UHFFFAOYSA-N
MW468.27 g/mol
LogP5.27
Rot. Bonds6

About 2-(3-bromophenoxy)-N-methyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]benzamide

2-(3-bromophenoxy)-N-methyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]benzamide (PubChem CID 56508797) has the molecular formula C20H17BrF3N3O2 and a molecular weight of 468.27 g/mol. Its IUPAC name is 2-(3-bromophenoxy)-N-methyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]benzamide.

Molecular Properties

Compound Name2-(3-bromophenoxy)-N-methyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]benzamide
PubChem CID56508797
Molecular FormulaC20H17BrF3N3O2
Molecular Weight468.27 g/mol
Exact Mass467.05
IUPAC Name2-(3-bromophenoxy)-N-methyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]benzamide
SMILESCN(Cc1nccn1CC(F)(F)F)C(=O)c1ccccc1Oc1cccc(Br)c1
InChIInChI=1S/C20H17BrF3N3O2/c1-26(12-18-25-9-10-27(18)13-20(22,23)24)19(28)16-7-2-3-8-17(16)29-15-6-4-5-14(21)11-15/h2-11H,12-13H2,1H3
InChIKeyLWQNCNKOOFSXKU-UHFFFAOYSA-N
XLogP5.27
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.27
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenoxy)-N-methyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]benzamide?
The IUPAC name of 2-(3-bromophenoxy)-N-methyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]benzamide (CID 56508797) is 2-(3-bromophenoxy)-N-methyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]benzamide.
What is the SMILES notation for 2-(3-bromophenoxy)-N-methyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]benzamide?
The canonical SMILES for 2-(3-bromophenoxy)-N-methyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]benzamide is CN(Cc1nccn1CC(F)(F)F)C(=O)c1ccccc1Oc1cccc(Br)c1.
What is the InChIKey of 2-(3-bromophenoxy)-N-methyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]benzamide?
The InChIKey is LWQNCNKOOFSXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrF3N3O2/c1-26(12-18-25-9-10-27(18)13-20(22,23)24)19(28)16-7-2-3-8-17(16)29-15-6-4-5-14(21)11-15/h2-11H,12-13H2,1H3.
What are the key properties of 2-(3-bromophenoxy)-N-methyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]benzamide?
2-(3-bromophenoxy)-N-methyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]benzamide has a molecular weight of 468.27 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenoxy)-N-methyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]benzamide is sourced from PubChem (CID 56508797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).