2-[3-(3-bromopropanoyl)-5-(difluoromethoxy)phenyl]-2-hydroxyacetic acid

C12H11BrF2O5 — CID 134656662

IUPAC2-[3-(3-bromopropanoyl)-5-(difluoromethoxy)phenyl]-2-hydroxyacetic acid
SMILESO=C(CCBr)c1cc(OC(F)F)cc(C(O)C(=O)O)c1
InChIInChI=1S/C12H11BrF2O5/c13-2-1-9(16)6-3-7(10(17)11(18)19)5-8(4-6)20-12(14)15/h3-5,10,12,17H,1-2H2,(H,18,19)
InChIKeyOHOQGXVTFWMVPB-UHFFFAOYSA-N
MW353.12 g/mol
LogP2.37
Rot. Bonds7

About 2-[3-(3-bromopropanoyl)-5-(difluoromethoxy)phenyl]-2-hydroxyacetic acid

2-[3-(3-bromopropanoyl)-5-(difluoromethoxy)phenyl]-2-hydroxyacetic acid (PubChem CID 134656662) has the molecular formula C12H11BrF2O5 and a molecular weight of 353.12 g/mol. Its IUPAC name is 2-[3-(3-bromopropanoyl)-5-(difluoromethoxy)phenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[3-(3-bromopropanoyl)-5-(difluoromethoxy)phenyl]-2-hydroxyacetic acid
PubChem CID134656662
Molecular FormulaC12H11BrF2O5
Molecular Weight353.12 g/mol
Exact Mass351.98
IUPAC Name2-[3-(3-bromopropanoyl)-5-(difluoromethoxy)phenyl]-2-hydroxyacetic acid
SMILESO=C(CCBr)c1cc(OC(F)F)cc(C(O)C(=O)O)c1
InChIInChI=1S/C12H11BrF2O5/c13-2-1-9(16)6-3-7(10(17)11(18)19)5-8(4-6)20-12(14)15/h3-5,10,12,17H,1-2H2,(H,18,19)
InChIKeyOHOQGXVTFWMVPB-UHFFFAOYSA-N
XLogP2.37
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.12
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-bromo-5-(3-bromopropanoyl)phenyl]-2-hydroxyacetic acid
CID 134656150
3-bromo-1-[3-(difluoromethoxy)-5-hydroxyphenyl]propan-1-one
CID 134625271
3-bromo-1-[3-chloro-5-(difluoromethoxy)phenyl]propan-1-one
CID 134625308
2-[3-(3-bromopropanoyl)-5-methylphenyl]-2-hydroxyacetic acid
CID 134657720
2-[3-chloro-5-(difluoromethoxy)phenyl]-2-hydroxyacetic acid;ethane
CID 143058060
ethyl 3-(3-bromopropanoyl)-5-(difluoromethoxy)benzoate
CID 134641311
2-[5-(3-bromopropanoyl)-2-(difluoromethoxy)phenyl]-2-hydroxyacetic acid
CID 134656604
(2S)-2-[3-(difluoromethoxy)phenyl]-2-hydroxyacetic acid
CID 170914332
2-[3-chloro-5-(3-chloropropanoyl)phenyl]-2-hydroxyacetic acid
CID 134656340
2-[3-(3-chloropropanoyl)-5-sulfanylphenyl]-2-hydroxyacetic acid
CID 134657560
2-[3-(3-bromopropanoyl)-4-methylphenyl]-2-hydroxyacetic acid
CID 135741178
(2S)-2-(3-chloro-5-fluorooxyphenyl)-2-hydroxyacetic acid
CID 11183620

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-bromopropanoyl)-5-(difluoromethoxy)phenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[3-(3-bromopropanoyl)-5-(difluoromethoxy)phenyl]-2-hydroxyacetic acid (CID 134656662) is 2-[3-(3-bromopropanoyl)-5-(difluoromethoxy)phenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[3-(3-bromopropanoyl)-5-(difluoromethoxy)phenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[3-(3-bromopropanoyl)-5-(difluoromethoxy)phenyl]-2-hydroxyacetic acid is O=C(CCBr)c1cc(OC(F)F)cc(C(O)C(=O)O)c1.
What is the InChIKey of 2-[3-(3-bromopropanoyl)-5-(difluoromethoxy)phenyl]-2-hydroxyacetic acid?
The InChIKey is OHOQGXVTFWMVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF2O5/c13-2-1-9(16)6-3-7(10(17)11(18)19)5-8(4-6)20-12(14)15/h3-5,10,12,17H,1-2H2,(H,18,19).
What are the key properties of 2-[3-(3-bromopropanoyl)-5-(difluoromethoxy)phenyl]-2-hydroxyacetic acid?
2-[3-(3-bromopropanoyl)-5-(difluoromethoxy)phenyl]-2-hydroxyacetic acid has a molecular weight of 353.12 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-bromopropanoyl)-5-(difluoromethoxy)phenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 134656662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).