3-bromo-3-fluoropropanoic acid

C3H4BrFO2 — CID 10986714

IUPAC3-bromo-3-fluoropropanoic acid
SMILESO=C(O)CC(F)Br
InChIInChI=1S/C3H4BrFO2/c4-2(5)1-3(6)7/h2H,1H2,(H,6,7)
InChIKeyCNTDWLFGGYIDBP-UHFFFAOYSA-N
MW170.96 g/mol
LogP1.15
Rot. Bonds2

About 3-bromo-3-fluoropropanoic acid

3-bromo-3-fluoropropanoic acid (PubChem CID 10986714) has the molecular formula C3H4BrFO2 and a molecular weight of 170.96 g/mol. Its IUPAC name is 3-bromo-3-fluoropropanoic acid.

Molecular Properties

Compound Name3-bromo-3-fluoropropanoic acid
PubChem CID10986714
Molecular FormulaC3H4BrFO2
Molecular Weight170.96 g/mol
Exact Mass169.94
IUPAC Name3-bromo-3-fluoropropanoic acid
SMILESO=C(O)CC(F)Br
InChIInChI=1S/C3H4BrFO2/c4-2(5)1-3(6)7/h2H,1H2,(H,6,7)
InChIKeyCNTDWLFGGYIDBP-UHFFFAOYSA-N
XLogP1.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.96
LogP ≤ 51.15
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

3-amino-3-bromopropanoic acid
CID 88756244
(2R)-2-bromobutanedioic acid
CID 6995506
methyl 3-bromo-3-fluoropropanoate
CID 57075525
(3S)-4-amino-3-fluorobutanoic acid;hydrochloride
CID 155906053
3,4,4,4-tetrafluorobutanoic acid
CID 83856312
3-bromo-4-oxobutanoic acid;hydrobromide
CID 142656018
3-bromo-4,4-dimethylpentanoic acid
CID 22471981
1-fluoropropane-1,2,3-tricarboxylic acid
CID 71324460
3,4-difluorohexanoic acid
CID 87326869
(3R)-4-(18F)fluoro-3-hydroxybutanoic acid
CID 172854074
azane;3,4-bis(carboxymethyl)hexanedioic acid
CID 155142229
butanedioic acid;fluoroform
CID 159416748

Frequently Asked Questions

What is the IUPAC name of 3-bromo-3-fluoropropanoic acid?
The IUPAC name of 3-bromo-3-fluoropropanoic acid (CID 10986714) is 3-bromo-3-fluoropropanoic acid.
What is the SMILES notation for 3-bromo-3-fluoropropanoic acid?
The canonical SMILES for 3-bromo-3-fluoropropanoic acid is O=C(O)CC(F)Br.
What is the InChIKey of 3-bromo-3-fluoropropanoic acid?
The InChIKey is CNTDWLFGGYIDBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4BrFO2/c4-2(5)1-3(6)7/h2H,1H2,(H,6,7).
What are the key properties of 3-bromo-3-fluoropropanoic acid?
3-bromo-3-fluoropropanoic acid has a molecular weight of 170.96 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-3-fluoropropanoic acid is sourced from PubChem (CID 10986714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).