methyl 3-bromo-3-fluoropropanoate

C4H6BrFO2 — CID 57075525

IUPACmethyl 3-bromo-3-fluoropropanoate
SMILESCOC(=O)CC(F)Br
InChIInChI=1S/C4H6BrFO2/c1-8-4(7)2-3(5)6/h3H,2H2,1H3
InChIKeyQUMLDDKQXVRPKY-UHFFFAOYSA-N
MW184.99 g/mol
LogP1.24
Rot. Bonds2

About methyl 3-bromo-3-fluoropropanoate

methyl 3-bromo-3-fluoropropanoate (PubChem CID 57075525) has the molecular formula C4H6BrFO2 and a molecular weight of 184.99 g/mol. Its IUPAC name is methyl 3-bromo-3-fluoropropanoate.

Molecular Properties

Compound Namemethyl 3-bromo-3-fluoropropanoate
PubChem CID57075525
Molecular FormulaC4H6BrFO2
Molecular Weight184.99 g/mol
Exact Mass183.95
IUPAC Namemethyl 3-bromo-3-fluoropropanoate
SMILESCOC(=O)CC(F)Br
InChIInChI=1S/C4H6BrFO2/c1-8-4(7)2-3(5)6/h3H,2H2,1H3
InChIKeyQUMLDDKQXVRPKY-UHFFFAOYSA-N
XLogP1.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.99
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-bromo-4-methoxy-4-oxobutanoic acid
CID 10656109
methyl 5-bromo-3-fluoropentanoate
CID 164670398
methyl 4,4-difluoro-3-oxobutanoate
CID 13179258
methyl 3,3-dichloropropanoate
CID 522760
methyl 3,4-dimethylpentanoate
CID 554058
1,4-dimethoxy-1,4-dioxobutane-2-sulfonate
CID 20670459
trifluoro-(4-methoxy-4-oxobutan-2-yl)boranuide
CID 170916000
bromozinc(1+);methyl 3-methanidylbutanoate
CID 155743188
azane;methyl 3-methylbutanoate;hydrochloride
CID 175434492
methyl 3,3-diaminopropanoate;hydrochloride
CID 140507920
methyl 3-fluoro-4-nitrobutanoate
CID 145275611
dimethyl (2R)-2-aminobutanedioate
CID 6994535

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-3-fluoropropanoate?
The IUPAC name of methyl 3-bromo-3-fluoropropanoate (CID 57075525) is methyl 3-bromo-3-fluoropropanoate.
What is the SMILES notation for methyl 3-bromo-3-fluoropropanoate?
The canonical SMILES for methyl 3-bromo-3-fluoropropanoate is COC(=O)CC(F)Br.
What is the InChIKey of methyl 3-bromo-3-fluoropropanoate?
The InChIKey is QUMLDDKQXVRPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6BrFO2/c1-8-4(7)2-3(5)6/h3H,2H2,1H3.
What are the key properties of methyl 3-bromo-3-fluoropropanoate?
methyl 3-bromo-3-fluoropropanoate has a molecular weight of 184.99 g/mol, XLogP of 1.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-3-fluoropropanoate is sourced from PubChem (CID 57075525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).