(2S)-2-bromo-4,4,4-trifluoro-3-oxobutanoic acid

C4H2BrF3O3 — CID 98469172

IUPAC(2S)-2-bromo-4,4,4-trifluoro-3-oxobutanoic acid
SMILESO=C(O)[C@@H](Br)C(=O)C(F)(F)F
InChIInChI=1S/C4H2BrF3O3/c5-1(3(10)11)2(9)4(6,7)8/h1H,(H,10,11)/t1-/m0/s1
InChIKeyHOBTVVJAFKWNGB-SFOWXEAESA-N
MW234.95 g/mol
LogP0.97
Rot. Bonds2

About (2S)-2-bromo-4,4,4-trifluoro-3-oxobutanoic acid

(2S)-2-bromo-4,4,4-trifluoro-3-oxobutanoic acid (PubChem CID 98469172) has the molecular formula C4H2BrF3O3 and a molecular weight of 234.95 g/mol. Its IUPAC name is (2S)-2-bromo-4,4,4-trifluoro-3-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-bromo-4,4,4-trifluoro-3-oxobutanoic acid
PubChem CID98469172
Molecular FormulaC4H2BrF3O3
Molecular Weight234.95 g/mol
Exact Mass233.91
IUPAC Name(2S)-2-bromo-4,4,4-trifluoro-3-oxobutanoic acid
SMILESO=C(O)[C@@H](Br)C(=O)C(F)(F)F
InChIInChI=1S/C4H2BrF3O3/c5-1(3(10)11)2(9)4(6,7)8/h1H,(H,10,11)/t1-/m0/s1
InChIKeyHOBTVVJAFKWNGB-SFOWXEAESA-N
XLogP0.97
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.95
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-bromo-1,1,1-trifluoro-3-hydroxypropan-2-one
CID 162585373
2-amino-4,4,4-trifluoro-3-oxobutanoic acid
CID 23453164
2-bromo-3-oxobutanedioic acid
CID 22997461
2,3-dibromo-3,3-difluoropropanoic acid
CID 14367478
3,4-dibromo-1,1,1-trifluoro-4-phenylbutan-2-one
CID 24756364
2-bromopropanedioic acid;butane
CID 87887859
3-amino-4-bromo-1,1,1-trifluorobutan-2-one
CID 19904779
2-(C,N-dimethylcarbonimidoyl)-4,4,4-trifluoro-3-oxobutanoic acid
CID 123483063
3-bromo-2,3,3-trifluoropropanoic acid
CID 139796309
erbium;tris(2,2,2-trifluoroacetic acid)
CID 118855690
2,2-dibromoacetic acid;silver
CID 138115790
azane;tris(2,2,2-trifluoroacetic acid)
CID 175976837

Frequently Asked Questions

What is the IUPAC name of (2S)-2-bromo-4,4,4-trifluoro-3-oxobutanoic acid?
The IUPAC name of (2S)-2-bromo-4,4,4-trifluoro-3-oxobutanoic acid (CID 98469172) is (2S)-2-bromo-4,4,4-trifluoro-3-oxobutanoic acid.
What is the SMILES notation for (2S)-2-bromo-4,4,4-trifluoro-3-oxobutanoic acid?
The canonical SMILES for (2S)-2-bromo-4,4,4-trifluoro-3-oxobutanoic acid is O=C(O)[C@@H](Br)C(=O)C(F)(F)F.
What is the InChIKey of (2S)-2-bromo-4,4,4-trifluoro-3-oxobutanoic acid?
The InChIKey is HOBTVVJAFKWNGB-SFOWXEAESA-N. The full InChI is InChI=1S/C4H2BrF3O3/c5-1(3(10)11)2(9)4(6,7)8/h1H,(H,10,11)/t1-/m0/s1.
What are the key properties of (2S)-2-bromo-4,4,4-trifluoro-3-oxobutanoic acid?
(2S)-2-bromo-4,4,4-trifluoro-3-oxobutanoic acid has a molecular weight of 234.95 g/mol, XLogP of 0.97, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-bromo-4,4,4-trifluoro-3-oxobutanoic acid is sourced from PubChem (CID 98469172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).