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

C11H9BrF2O3 — CID 170837340

IUPAC2-(1-bromo-2-oxopropyl)-6-(difluoromethyl)benzoic acid
SMILESCC(=O)C(Br)c1cccc(C(F)F)c1C(=O)O
InChIInChI=1S/C11H9BrF2O3/c1-5(15)9(12)6-3-2-4-7(10(13)14)8(6)11(16)17/h2-4,9-10H,1H3,(H,16,17)
InChIKeyPSQMNYXJHRDAQC-UHFFFAOYSA-N
MW307.09 g/mol
LogP3.35
Rot. Bonds4

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

2-(1-bromo-2-oxopropyl)-6-(difluoromethyl)benzoic acid (PubChem CID 170837340) has the molecular formula C11H9BrF2O3 and a molecular weight of 307.09 g/mol. Its IUPAC name is 2-(1-bromo-2-oxopropyl)-6-(difluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-(1-bromo-2-oxopropyl)-6-(difluoromethyl)benzoic acid
PubChem CID170837340
Molecular FormulaC11H9BrF2O3
Molecular Weight307.09 g/mol
Exact Mass305.97
IUPAC Name2-(1-bromo-2-oxopropyl)-6-(difluoromethyl)benzoic acid
SMILESCC(=O)C(Br)c1cccc(C(F)F)c1C(=O)O
InChIInChI=1S/C11H9BrF2O3/c1-5(15)9(12)6-3-2-4-7(10(13)14)8(6)11(16)17/h2-4,9-10H,1H3,(H,16,17)
InChIKeyPSQMNYXJHRDAQC-UHFFFAOYSA-N
XLogP3.35
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.09
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-1-[3-(difluoromethyl)-2-sulfanylphenyl]propan-2-one
CID 134615851
2-(1-bromo-2-oxopropyl)-6-(hydroxymethyl)benzoic acid
CID 131303123
2-(1-bromo-2-oxopropyl)-6-(trifluoromethoxy)benzoic acid
CID 170837299
3-[2-(1-bromo-2-oxopropyl)-6-(difluoromethyl)phenyl]prop-2-enoic acid
CID 170837310
1-bromo-1-[3-(difluoromethyl)-2-nitrophenyl]propan-2-one
CID 134615852
1-bromo-1-[2-(difluoromethyl)-6-iodophenyl]propan-2-one
CID 131491282
2-(difluoromethyl)-6-(1-methylcyclopropyl)benzoic acid
CID 134168030
1-bromo-1-[2-(difluoromethyl)-6-(trifluoromethoxy)phenyl]propan-2-one
CID 134615708
1-bromo-1-[2-(difluoromethoxy)-3-hydroxyphenyl]propan-2-one
CID 131597712
ethyl 2-(1-bromo-2-oxopropyl)-6-fluorobenzoate
CID 134644289
1-(3-amino-2-methylphenyl)-1-bromopropan-2-one
CID 118837938
1-bromo-1-(2-methyl-3-sulfanylphenyl)propan-2-one
CID 130777717

Frequently Asked Questions

What is the IUPAC name of 2-(1-bromo-2-oxopropyl)-6-(difluoromethyl)benzoic acid?
The IUPAC name of 2-(1-bromo-2-oxopropyl)-6-(difluoromethyl)benzoic acid (CID 170837340) is 2-(1-bromo-2-oxopropyl)-6-(difluoromethyl)benzoic acid.
What is the SMILES notation for 2-(1-bromo-2-oxopropyl)-6-(difluoromethyl)benzoic acid?
The canonical SMILES for 2-(1-bromo-2-oxopropyl)-6-(difluoromethyl)benzoic acid is CC(=O)C(Br)c1cccc(C(F)F)c1C(=O)O.
What is the InChIKey of 2-(1-bromo-2-oxopropyl)-6-(difluoromethyl)benzoic acid?
The InChIKey is PSQMNYXJHRDAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF2O3/c1-5(15)9(12)6-3-2-4-7(10(13)14)8(6)11(16)17/h2-4,9-10H,1H3,(H,16,17).
What are the key properties of 2-(1-bromo-2-oxopropyl)-6-(difluoromethyl)benzoic acid?
2-(1-bromo-2-oxopropyl)-6-(difluoromethyl)benzoic acid has a molecular weight of 307.09 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bromo-2-oxopropyl)-6-(difluoromethyl)benzoic acid is sourced from PubChem (CID 170837340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).