4-bromo-4,4-difluorobut-2-ynoic acid;dibromo(difluoro)methane;prop-2-ynoic acid

C8H3Br3F4O4 — CID 157393177

IUPAC4-bromo-4,4-difluorobut-2-ynoic acid;dibromo(difluoro)methane;prop-2-ynoic acid
SMILESC#CC(=O)O.FC(F)(Br)Br.O=C(O)C#CC(F)(F)Br
InChIInChI=1S/C4HBrF2O2.C3H2O2.CBr2F2/c5-4(6,7)2-1-3(8)9;1-2-3(4)5;2-1(3,4)5/h(H,8,9);1H,(H,4,5);
InChIKeyBMGHODSIUMXTKA-UHFFFAOYSA-N
MW478.81 g/mol
LogP3.09
Rot. Bonds

About 4-bromo-4,4-difluorobut-2-ynoic acid;dibromo(difluoro)methane;prop-2-ynoic acid

4-bromo-4,4-difluorobut-2-ynoic acid;dibromo(difluoro)methane;prop-2-ynoic acid (PubChem CID 157393177) has the molecular formula C8H3Br3F4O4 and a molecular weight of 478.81 g/mol. Its IUPAC name is 4-bromo-4,4-difluorobut-2-ynoic acid;dibromo(difluoro)methane;prop-2-ynoic acid.

Molecular Properties

Compound Name4-bromo-4,4-difluorobut-2-ynoic acid;dibromo(difluoro)methane;prop-2-ynoic acid
PubChem CID157393177
Molecular FormulaC8H3Br3F4O4
Molecular Weight478.81 g/mol
Exact Mass475.75
IUPAC Name4-bromo-4,4-difluorobut-2-ynoic acid;dibromo(difluoro)methane;prop-2-ynoic acid
SMILESC#CC(=O)O.FC(F)(Br)Br.O=C(O)C#CC(F)(F)Br
InChIInChI=1S/C4HBrF2O2.C3H2O2.CBr2F2/c5-4(6,7)2-1-3(8)9;1-2-3(4)5;2-1(3,4)5/h(H,8,9);1H,(H,4,5);
InChIKeyBMGHODSIUMXTKA-UHFFFAOYSA-N
XLogP3.09
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.81
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-4,4-difluorobut-2-ynoic acid;dibromo(difluoro)methane;prop-2-ynoic acid?
The IUPAC name of 4-bromo-4,4-difluorobut-2-ynoic acid;dibromo(difluoro)methane;prop-2-ynoic acid (CID 157393177) is 4-bromo-4,4-difluorobut-2-ynoic acid;dibromo(difluoro)methane;prop-2-ynoic acid.
What is the SMILES notation for 4-bromo-4,4-difluorobut-2-ynoic acid;dibromo(difluoro)methane;prop-2-ynoic acid?
The canonical SMILES for 4-bromo-4,4-difluorobut-2-ynoic acid;dibromo(difluoro)methane;prop-2-ynoic acid is C#CC(=O)O.FC(F)(Br)Br.O=C(O)C#CC(F)(F)Br.
What is the InChIKey of 4-bromo-4,4-difluorobut-2-ynoic acid;dibromo(difluoro)methane;prop-2-ynoic acid?
The InChIKey is BMGHODSIUMXTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4HBrF2O2.C3H2O2.CBr2F2/c5-4(6,7)2-1-3(8)9;1-2-3(4)5;2-1(3,4)5/h(H,8,9);1H,(H,4,5);.
What are the key properties of 4-bromo-4,4-difluorobut-2-ynoic acid;dibromo(difluoro)methane;prop-2-ynoic acid?
4-bromo-4,4-difluorobut-2-ynoic acid;dibromo(difluoro)methane;prop-2-ynoic acid has a molecular weight of 478.81 g/mol, XLogP of 3.09, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-4,4-difluorobut-2-ynoic acid;dibromo(difluoro)methane;prop-2-ynoic acid is sourced from PubChem (CID 157393177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).