2-(1-bromo-2-oxopropyl)-6-(trifluoromethoxy)benzoic acid

C11H8BrF3O4 — CID 170837299

IUPAC2-(1-bromo-2-oxopropyl)-6-(trifluoromethoxy)benzoic acid
SMILESCC(=O)C(Br)c1cccc(OC(F)(F)F)c1C(=O)O
InChIInChI=1S/C11H8BrF3O4/c1-5(16)9(12)6-3-2-4-7(8(6)10(17)18)19-11(13,14)15/h2-4,9H,1H3,(H,17,18)
InChIKeyPTKYZNVHIGRCAE-UHFFFAOYSA-N
MW341.08 g/mol
LogP3.31
Rot. Bonds4

About 2-(1-bromo-2-oxopropyl)-6-(trifluoromethoxy)benzoic acid

2-(1-bromo-2-oxopropyl)-6-(trifluoromethoxy)benzoic acid (PubChem CID 170837299) has the molecular formula C11H8BrF3O4 and a molecular weight of 341.08 g/mol. Its IUPAC name is 2-(1-bromo-2-oxopropyl)-6-(trifluoromethoxy)benzoic acid.

Molecular Properties

Compound Name2-(1-bromo-2-oxopropyl)-6-(trifluoromethoxy)benzoic acid
PubChem CID170837299
Molecular FormulaC11H8BrF3O4
Molecular Weight341.08 g/mol
Exact Mass339.96
IUPAC Name2-(1-bromo-2-oxopropyl)-6-(trifluoromethoxy)benzoic acid
SMILESCC(=O)C(Br)c1cccc(OC(F)(F)F)c1C(=O)O
InChIInChI=1S/C11H8BrF3O4/c1-5(16)9(12)6-3-2-4-7(8(6)10(17)18)19-11(13,14)15/h2-4,9H,1H3,(H,17,18)
InChIKeyPTKYZNVHIGRCAE-UHFFFAOYSA-N
XLogP3.31
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.08
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-1-[3-(trifluoromethoxy)-2-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 134615871
2-(1-bromo-2-oxopropyl)-6-(difluoromethyl)benzoic acid
CID 170837340
1-bromo-1-[2-(difluoromethyl)-6-(trifluoromethoxy)phenyl]propan-2-one
CID 134615708
1-bromo-1-[3-ethoxy-2-(trifluoromethoxy)phenyl]propan-2-one
CID 134615885
1-bromo-1-[2-fluoro-6-(trifluoromethoxy)phenyl]propan-2-one
CID 134615787
1-bromo-1-[2-ethoxy-6-(trifluoromethoxy)phenyl]propan-2-one
CID 134615767
1-bromo-1-[3-(bromomethyl)-2-(trifluoromethoxy)phenyl]propan-2-one
CID 134615804
2-amino-6-(trifluoromethoxy)benzoic acid
CID 11096155
2-(1-bromo-2-oxopropyl)-6-(hydroxymethyl)benzoic acid
CID 131303123
1-bromo-1-[5-iodo-2-(trifluoromethoxy)phenyl]propan-2-one
CID 134616039
2-bromo-1-[2-sulfanyl-6-(trifluoromethoxy)phenyl]propan-1-one
CID 170837880
2-formyl-6-(trifluoromethoxy)benzoic acid
CID 86042749

Frequently Asked Questions

What is the IUPAC name of 2-(1-bromo-2-oxopropyl)-6-(trifluoromethoxy)benzoic acid?
The IUPAC name of 2-(1-bromo-2-oxopropyl)-6-(trifluoromethoxy)benzoic acid (CID 170837299) is 2-(1-bromo-2-oxopropyl)-6-(trifluoromethoxy)benzoic acid.
What is the SMILES notation for 2-(1-bromo-2-oxopropyl)-6-(trifluoromethoxy)benzoic acid?
The canonical SMILES for 2-(1-bromo-2-oxopropyl)-6-(trifluoromethoxy)benzoic acid is CC(=O)C(Br)c1cccc(OC(F)(F)F)c1C(=O)O.
What is the InChIKey of 2-(1-bromo-2-oxopropyl)-6-(trifluoromethoxy)benzoic acid?
The InChIKey is PTKYZNVHIGRCAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrF3O4/c1-5(16)9(12)6-3-2-4-7(8(6)10(17)18)19-11(13,14)15/h2-4,9H,1H3,(H,17,18).
What are the key properties of 2-(1-bromo-2-oxopropyl)-6-(trifluoromethoxy)benzoic acid?
2-(1-bromo-2-oxopropyl)-6-(trifluoromethoxy)benzoic acid has a molecular weight of 341.08 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bromo-2-oxopropyl)-6-(trifluoromethoxy)benzoic acid is sourced from PubChem (CID 170837299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).