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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

iodoethyne;prop-2-ynoic acid
CID 159080639
methane;prop-2-ynoic acid
CID 173375063
prop-2-ynoic acid;hydrochloride
CID 87260924
4,4,5,5-tetrafluoropent-2-ynoic acid
CID 165461898
3-bromo-3,3-difluoroprop-1-yne
CID 19977454
potassium but-2-ynedioic acid
CID 18763942
2,3-dibromo-2,3-difluorobutanedioic acid
CID 87865414
CID 131862435
CID 131862435
chlorobenzene;prop-2-ynoic acid
CID 158479227
3-bromo-2,3,3-trifluoropropanoic acid
CID 139796309
magnesium;but-2-ynedioic acid;hydride
CID 173356014
3,3,4,4-tetrabromo-1,1,1,6,6,6-hexafluorohexane-2,5-dione
CID 170155777

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).