ethyl 2-bromo-2-fluoroacetate

C4H6BrFO2 — CID 2733407

IUPACethyl 2-bromo-2-fluoroacetate
SMILESCCOC(=O)C(F)Br
InChIInChI=1S/C4H6BrFO2/c1-2-8-4(7)3(5)6/h3H,2H2,1H3
InChIKeyULNDTPIRBQGESN-UHFFFAOYSA-N
MW184.99 g/mol
LogP1.24
Rot. Bonds2

About ethyl 2-bromo-2-fluoroacetate

ethyl 2-bromo-2-fluoroacetate (PubChem CID 2733407) has the molecular formula C4H6BrFO2 and a molecular weight of 184.99 g/mol. Its IUPAC name is ethyl 2-bromo-2-fluoroacetate.

Molecular Properties

Compound Nameethyl 2-bromo-2-fluoroacetate
PubChem CID2733407
Molecular FormulaC4H6BrFO2
Molecular Weight184.99 g/mol
Exact Mass183.95
IUPAC Nameethyl 2-bromo-2-fluoroacetate
SMILESCCOC(=O)C(F)Br
InChIInChI=1S/C4H6BrFO2/c1-2-8-4(7)3(5)6/h3H,2H2,1H3
InChIKeyULNDTPIRBQGESN-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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-2-fluoroacetate?
The IUPAC name of ethyl 2-bromo-2-fluoroacetate (CID 2733407) is ethyl 2-bromo-2-fluoroacetate.
What is the SMILES notation for ethyl 2-bromo-2-fluoroacetate?
The canonical SMILES for ethyl 2-bromo-2-fluoroacetate is CCOC(=O)C(F)Br.
What is the InChIKey of ethyl 2-bromo-2-fluoroacetate?
The InChIKey is ULNDTPIRBQGESN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6BrFO2/c1-2-8-4(7)3(5)6/h3H,2H2,1H3.
What are the key properties of ethyl 2-bromo-2-fluoroacetate?
ethyl 2-bromo-2-fluoroacetate 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 ethyl 2-bromo-2-fluoroacetate is sourced from PubChem (CID 2733407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).