2,3-dibromo-2,3-difluorobutanedioic acid

C4H2Br2F2O4 — CID 87865414

IUPAC2,3-dibromo-2,3-difluorobutanedioic acid
SMILESO=C(O)C(F)(Br)C(F)(Br)C(=O)O
InChIInChI=1S/C4H2Br2F2O4/c5-3(7,1(9)10)4(6,8)2(11)12/h(H,9,10)(H,11,12)
InChIKeyVRKOYTYWYBIKLF-UHFFFAOYSA-N
MW311.86 g/mol
LogP1.28
Rot. Bonds3

About 2,3-dibromo-2,3-difluorobutanedioic acid

2,3-dibromo-2,3-difluorobutanedioic acid (PubChem CID 87865414) has the molecular formula C4H2Br2F2O4 and a molecular weight of 311.86 g/mol. Its IUPAC name is 2,3-dibromo-2,3-difluorobutanedioic acid.

Molecular Properties

Compound Name2,3-dibromo-2,3-difluorobutanedioic acid
PubChem CID87865414
Molecular FormulaC4H2Br2F2O4
Molecular Weight311.86 g/mol
Exact Mass309.83
IUPAC Name2,3-dibromo-2,3-difluorobutanedioic acid
SMILESO=C(O)C(F)(Br)C(F)(Br)C(=O)O
InChIInChI=1S/C4H2Br2F2O4/c5-3(7,1(9)10)4(6,8)2(11)12/h(H,9,10)(H,11,12)
InChIKeyVRKOYTYWYBIKLF-UHFFFAOYSA-N
XLogP1.28
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.86
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 131862435
CID 131862435
potassium;sodium;2-bromo-2,2-difluoroacetic acid;hydride
CID 175208063
2,4-dibromo-5-chloro-2,3,3,4,5,6,6,6-octafluorohexanoic acid
CID 170873602
calcium;2-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propanoic acid;hydride
CID 173148505
azane;tris(2,2,2-trifluoroacetic acid)
CID 175976837
erbium;tris(2,2,2-trifluoroacetic acid)
CID 118855690
azane;pentakis(2,2,2-trifluoroacetic acid)
CID 174693543
2,2,2-trifluoroacetic acid;trihydrofluoride
CID 171927516
2,2-difluoropropanedioic acid
CID 10130002
CID 85392225
CID 85392225
sulfanium 2,2,2-trifluoroacetic acid
CID 158048002
bromo(trifluoro)methane;2-oxopropanoic acid
CID 174527725

Frequently Asked Questions

What is the IUPAC name of 2,3-dibromo-2,3-difluorobutanedioic acid?
The IUPAC name of 2,3-dibromo-2,3-difluorobutanedioic acid (CID 87865414) is 2,3-dibromo-2,3-difluorobutanedioic acid.
What is the SMILES notation for 2,3-dibromo-2,3-difluorobutanedioic acid?
The canonical SMILES for 2,3-dibromo-2,3-difluorobutanedioic acid is O=C(O)C(F)(Br)C(F)(Br)C(=O)O.
What is the InChIKey of 2,3-dibromo-2,3-difluorobutanedioic acid?
The InChIKey is VRKOYTYWYBIKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2Br2F2O4/c5-3(7,1(9)10)4(6,8)2(11)12/h(H,9,10)(H,11,12).
What are the key properties of 2,3-dibromo-2,3-difluorobutanedioic acid?
2,3-dibromo-2,3-difluorobutanedioic acid has a molecular weight of 311.86 g/mol, XLogP of 1.28, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibromo-2,3-difluorobutanedioic acid is sourced from PubChem (CID 87865414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).