[2-(3-bromophenyl)-2-oxoethyl] 4-(trifluoromethoxy)benzoate

C16H10BrF3O4 — CID 2461783

IUPAC[2-(3-bromophenyl)-2-oxoethyl] 4-(trifluoromethoxy)benzoate
SMILESO=C(COC(=O)c1ccc(OC(F)(F)F)cc1)c1cccc(Br)c1
InChIInChI=1S/C16H10BrF3O4/c17-12-3-1-2-11(8-12)14(21)9-23-15(22)10-4-6-13(7-5-10)24-16(18,19)20/h1-8H,9H2
InChIKeyXUZOTNCXDLETIC-UHFFFAOYSA-N
MW403.15 g/mol
LogP4.39
Rot. Bonds5

About [2-(3-bromophenyl)-2-oxoethyl] 4-(trifluoromethoxy)benzoate

[2-(3-bromophenyl)-2-oxoethyl] 4-(trifluoromethoxy)benzoate (PubChem CID 2461783) has the molecular formula C16H10BrF3O4 and a molecular weight of 403.15 g/mol. Its IUPAC name is [2-(3-bromophenyl)-2-oxoethyl] 4-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Name[2-(3-bromophenyl)-2-oxoethyl] 4-(trifluoromethoxy)benzoate
PubChem CID2461783
Molecular FormulaC16H10BrF3O4
Molecular Weight403.15 g/mol
Exact Mass401.97
IUPAC Name[2-(3-bromophenyl)-2-oxoethyl] 4-(trifluoromethoxy)benzoate
SMILESO=C(COC(=O)c1ccc(OC(F)(F)F)cc1)c1cccc(Br)c1
InChIInChI=1S/C16H10BrF3O4/c17-12-3-1-2-11(8-12)14(21)9-23-15(22)10-4-6-13(7-5-10)24-16(18,19)20/h1-8H,9H2
InChIKeyXUZOTNCXDLETIC-UHFFFAOYSA-N
XLogP4.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.15
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [2-(3-bromophenyl)-2-oxoethyl] 4-(trifluoromethoxy)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(4-benzoyloxyphenyl)-2-oxoethyl] 3-bromobenzoate
CID 1218403
[2-(3-bromophenyl)-2-oxoethyl] 3,4-dichlorobenzoate
CID 7873534
[2-(3-bromophenyl)-2-oxoethyl] carbamate
CID 67555042
[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 3-bromobenzoate
CID 7432714
4-[2-(3-bromophenyl)-2-oxoethoxy]benzamide
CID 7931631
[2-(3-bromophenyl)-2-oxoethyl] 2-ethylbutanoate
CID 2404662
[2-(3-bromophenyl)-2-oxoethyl] 2-(4-bromophenoxy)acetate
CID 23856812
[2-(3-bromophenyl)-2-oxoethyl] propanoate
CID 174958294
[2-(3-bromophenyl)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 7284665
[2-(3-bromophenyl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 23912244
[2-(9H-fluoren-3-yl)-2-oxoethyl] 3-bromobenzoate
CID 7662912
[2-(4-bromophenyl)-2-oxoethyl] 3-fluorobenzoate
CID 19132570

Frequently Asked Questions

What is the IUPAC name of [2-(3-bromophenyl)-2-oxoethyl] 4-(trifluoromethoxy)benzoate?
The IUPAC name of [2-(3-bromophenyl)-2-oxoethyl] 4-(trifluoromethoxy)benzoate (CID 2461783) is [2-(3-bromophenyl)-2-oxoethyl] 4-(trifluoromethoxy)benzoate.
What is the SMILES notation for [2-(3-bromophenyl)-2-oxoethyl] 4-(trifluoromethoxy)benzoate?
The canonical SMILES for [2-(3-bromophenyl)-2-oxoethyl] 4-(trifluoromethoxy)benzoate is O=C(COC(=O)c1ccc(OC(F)(F)F)cc1)c1cccc(Br)c1.
What is the InChIKey of [2-(3-bromophenyl)-2-oxoethyl] 4-(trifluoromethoxy)benzoate?
The InChIKey is XUZOTNCXDLETIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrF3O4/c17-12-3-1-2-11(8-12)14(21)9-23-15(22)10-4-6-13(7-5-10)24-16(18,19)20/h1-8H,9H2.
What are the key properties of [2-(3-bromophenyl)-2-oxoethyl] 4-(trifluoromethoxy)benzoate?
[2-(3-bromophenyl)-2-oxoethyl] 4-(trifluoromethoxy)benzoate has a molecular weight of 403.15 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-bromophenyl)-2-oxoethyl] 4-(trifluoromethoxy)benzoate is sourced from PubChem (CID 2461783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).