3-(2-bromoacetyl)oxy-2,2-difluoropentanoic acid

C7H9BrF2O4 — CID 162771729

IUPAC3-(2-bromoacetyl)oxy-2,2-difluoropentanoic acid
SMILESCCC(OC(=O)CBr)C(F)(F)C(=O)O
InChIInChI=1S/C7H9BrF2O4/c1-2-4(14-5(11)3-8)7(9,10)6(12)13/h4H,2-3H2,1H3,(H,12,13)
InChIKeyIXICQPGDLYVIQV-UHFFFAOYSA-N
MW275.05 g/mol
LogP1.42
Rot. Bonds5

About 3-(2-bromoacetyl)oxy-2,2-difluoropentanoic acid

3-(2-bromoacetyl)oxy-2,2-difluoropentanoic acid (PubChem CID 162771729) has the molecular formula C7H9BrF2O4 and a molecular weight of 275.05 g/mol. Its IUPAC name is 3-(2-bromoacetyl)oxy-2,2-difluoropentanoic acid.

Molecular Properties

Compound Name3-(2-bromoacetyl)oxy-2,2-difluoropentanoic acid
PubChem CID162771729
Molecular FormulaC7H9BrF2O4
Molecular Weight275.05 g/mol
Exact Mass273.97
IUPAC Name3-(2-bromoacetyl)oxy-2,2-difluoropentanoic acid
SMILESCCC(OC(=O)CBr)C(F)(F)C(=O)O
InChIInChI=1S/C7H9BrF2O4/c1-2-4(14-5(11)3-8)7(9,10)6(12)13/h4H,2-3H2,1H3,(H,12,13)
InChIKeyIXICQPGDLYVIQV-UHFFFAOYSA-N
XLogP1.42
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.05
LogP ≤ 51.42
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

3-ethyl-2,2-difluoropentanoic acid
CID 53443922
[3-[2-(2-bromoacetyl)oxy-2-methylpentan-3-yl]oxy-2-methylpentan-2-yl] 2-bromoacetate
CID 20547445
1-hydroxyethyl 2-bromoacetate
CID 139604093
3-ethyl-2,2-difluorohexanoic acid
CID 53443924
(4,4-difluoro-5-oxoheptan-3-yl) 2-methylprop-2-enoate
CID 152616428
methyl 2,2-difluoro-3-prop-2-enoyloxypentanoate
CID 138566994
3-(2,2-dimethylpropanoyloxy)-2,2-difluorobutanoic acid
CID 164747254
(2S)-2-amino-4-(2-bromoacetyl)oxybutanoic acid
CID 87990253
1,1,1,2,2-pentafluoropentan-3-yl acetate
CID 154326138
[(2S)-4-methylpentan-2-yl] 2-bromoacetate
CID 56607260
[2,2-difluoro-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-3-yl] 2-tert-butyl-2,3,3-trimethylbutanoate
CID 89164674
pentadecan-3-yl 2-bromoacetate
CID 536337

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromoacetyl)oxy-2,2-difluoropentanoic acid?
The IUPAC name of 3-(2-bromoacetyl)oxy-2,2-difluoropentanoic acid (CID 162771729) is 3-(2-bromoacetyl)oxy-2,2-difluoropentanoic acid.
What is the SMILES notation for 3-(2-bromoacetyl)oxy-2,2-difluoropentanoic acid?
The canonical SMILES for 3-(2-bromoacetyl)oxy-2,2-difluoropentanoic acid is CCC(OC(=O)CBr)C(F)(F)C(=O)O.
What is the InChIKey of 3-(2-bromoacetyl)oxy-2,2-difluoropentanoic acid?
The InChIKey is IXICQPGDLYVIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrF2O4/c1-2-4(14-5(11)3-8)7(9,10)6(12)13/h4H,2-3H2,1H3,(H,12,13).
What are the key properties of 3-(2-bromoacetyl)oxy-2,2-difluoropentanoic acid?
3-(2-bromoacetyl)oxy-2,2-difluoropentanoic acid has a molecular weight of 275.05 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoacetyl)oxy-2,2-difluoropentanoic acid is sourced from PubChem (CID 162771729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).