bromo(trifluoro)methane;2-oxopropanoic acid

C4H4BrF3O3 — CID 174527725

IUPACbromo(trifluoro)methane;2-oxopropanoic acid
SMILESCC(=O)C(=O)O.FC(F)(F)Br
InChIInChI=1S/C3H4O3.CBrF3/c1-2(4)3(5)6;2-1(3,4)5/h1H3,(H,5,6);
InChIKeyUKYVPXSALPHNKA-UHFFFAOYSA-N
MW236.97 g/mol
LogP1.56
Rot. Bonds1

About bromo(trifluoro)methane;2-oxopropanoic acid

bromo(trifluoro)methane;2-oxopropanoic acid (PubChem CID 174527725) has the molecular formula C4H4BrF3O3 and a molecular weight of 236.97 g/mol. Its IUPAC name is bromo(trifluoro)methane;2-oxopropanoic acid.

Molecular Properties

Compound Namebromo(trifluoro)methane;2-oxopropanoic acid
PubChem CID174527725
Molecular FormulaC4H4BrF3O3
Molecular Weight236.97 g/mol
Exact Mass235.93
IUPAC Namebromo(trifluoro)methane;2-oxopropanoic acid
SMILESCC(=O)C(=O)O.FC(F)(F)Br
InChIInChI=1S/C3H4O3.CBrF3/c1-2(4)3(5)6;2-1(3,4)5/h1H3,(H,5,6);
InChIKeyUKYVPXSALPHNKA-UHFFFAOYSA-N
XLogP1.56
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.97
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

bromo(trifluoro)methane;propan-2-one
CID 174337129
manganese(2+);2-oxopropanoic acid
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CID 131870939
strontium 2-oxopropanoic acid
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iridium;2-oxopropanoic acid
CID 174870791
sodium;2-oxopropanoic acid;chloride
CID 173324944
2-oxopropanoic acid;titanium;zirconium
CID 174908427
(Z)-2,3-dimethylbut-2-enedioic acid
CID 88647549
2-bromo-4,4,4-trifluoro-3-methylbut-2-enoic acid
CID 53395634
acetic acid;chloro(trifluoro)methane
CID 88651424
ethanol;bis(2-oxopropanoic acid)
CID 159682391
2,3-dibromo-2,3-difluorobutanedioic acid
CID 87865414

Frequently Asked Questions

What is the IUPAC name of bromo(trifluoro)methane;2-oxopropanoic acid?
The IUPAC name of bromo(trifluoro)methane;2-oxopropanoic acid (CID 174527725) is bromo(trifluoro)methane;2-oxopropanoic acid.
What is the SMILES notation for bromo(trifluoro)methane;2-oxopropanoic acid?
The canonical SMILES for bromo(trifluoro)methane;2-oxopropanoic acid is CC(=O)C(=O)O.FC(F)(F)Br.
What is the InChIKey of bromo(trifluoro)methane;2-oxopropanoic acid?
The InChIKey is UKYVPXSALPHNKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4O3.CBrF3/c1-2(4)3(5)6;2-1(3,4)5/h1H3,(H,5,6);.
What are the key properties of bromo(trifluoro)methane;2-oxopropanoic acid?
bromo(trifluoro)methane;2-oxopropanoic acid has a molecular weight of 236.97 g/mol, XLogP of 1.56, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bromo(trifluoro)methane;2-oxopropanoic acid is sourced from PubChem (CID 174527725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).