3-bromo-2,3,3-trifluoropropanoic acid

C3H2BrF3O2 — CID 139796309

IUPAC3-bromo-2,3,3-trifluoropropanoic acid
SMILESO=C(O)C(F)C(F)(F)Br
InChIInChI=1S/C3H2BrF3O2/c4-3(6,7)1(5)2(8)9/h1H,(H,8,9)
InChIKeyLDSSAQTZUCUCAI-UHFFFAOYSA-N
MW206.94 g/mol
LogP1.40
Rot. Bonds2

About 3-bromo-2,3,3-trifluoropropanoic acid

3-bromo-2,3,3-trifluoropropanoic acid (PubChem CID 139796309) has the molecular formula C3H2BrF3O2 and a molecular weight of 206.94 g/mol. Its IUPAC name is 3-bromo-2,3,3-trifluoropropanoic acid.

Molecular Properties

Compound Name3-bromo-2,3,3-trifluoropropanoic acid
PubChem CID139796309
Molecular FormulaC3H2BrF3O2
Molecular Weight206.94 g/mol
Exact Mass205.92
IUPAC Name3-bromo-2,3,3-trifluoropropanoic acid
SMILESO=C(O)C(F)C(F)(F)Br
InChIInChI=1S/C3H2BrF3O2/c4-3(6,7)1(5)2(8)9/h1H,(H,8,9)
InChIKeyLDSSAQTZUCUCAI-UHFFFAOYSA-N
XLogP1.40
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.94
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,3-dibromo-3,3-difluoropropanoic acid
CID 14367478
2-fluoro-3-hydroxy-3-phenylbutanoic acid
CID 79367352
trilithium;oxalic acid;tris(2,3,3,3-tetrafluoropropanoic acid);borate
CID 173154493
copper;2,2-difluoroacetic acid
CID 88507984
2,2-difluoroacetic acid;gallane
CID 173230413
3-fluoro-2-hydroxy-2-methylbutanedioic acid
CID 141001148
2,3-dibromo-2,3-difluorobutanedioic acid
CID 87865414
CID 131862435
CID 131862435
2-fluoro-3-hydroxy-3,4-dimethylpentanoic acid
CID 79367172
3,3,4,4,5,5-hexafluoro-2-hydroxypentanoic acid
CID 15312130
2-fluoro-3-hydroxy-3-[2-(trifluoromethyl)phenyl]butanoic acid
CID 79366706
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 3-bromo-2,3,3-trifluoropropanoic acid?
The IUPAC name of 3-bromo-2,3,3-trifluoropropanoic acid (CID 139796309) is 3-bromo-2,3,3-trifluoropropanoic acid.
What is the SMILES notation for 3-bromo-2,3,3-trifluoropropanoic acid?
The canonical SMILES for 3-bromo-2,3,3-trifluoropropanoic acid is O=C(O)C(F)C(F)(F)Br.
What is the InChIKey of 3-bromo-2,3,3-trifluoropropanoic acid?
The InChIKey is LDSSAQTZUCUCAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2BrF3O2/c4-3(6,7)1(5)2(8)9/h1H,(H,8,9).
What are the key properties of 3-bromo-2,3,3-trifluoropropanoic acid?
3-bromo-2,3,3-trifluoropropanoic acid has a molecular weight of 206.94 g/mol, XLogP of 1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2,3,3-trifluoropropanoic acid is sourced from PubChem (CID 139796309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).