(E)-1-bromo-4-ethoxy-1,1-difluoro-3-methylbut-3-en-2-one

C7H9BrF2O2 — CID 125457689

IUPAC(E)-1-bromo-4-ethoxy-1,1-difluoro-3-methylbut-3-en-2-one
SMILESCCO/C=C(\C)C(=O)C(F)(F)Br
InChIInChI=1S/C7H9BrF2O2/c1-3-12-4-5(2)6(11)7(8,9)10/h4H,3H2,1-2H3/b5-4+
InChIKeySSSPIOXDRNAHTR-SNAWJCMRSA-N
MW243.05 g/mol
LogP2.48
Rot. Bonds4

About (E)-1-bromo-4-ethoxy-1,1-difluoro-3-methylbut-3-en-2-one

(E)-1-bromo-4-ethoxy-1,1-difluoro-3-methylbut-3-en-2-one (PubChem CID 125457689) has the molecular formula C7H9BrF2O2 and a molecular weight of 243.05 g/mol. Its IUPAC name is (E)-1-bromo-4-ethoxy-1,1-difluoro-3-methylbut-3-en-2-one.

Molecular Properties

Compound Name(E)-1-bromo-4-ethoxy-1,1-difluoro-3-methylbut-3-en-2-one
PubChem CID125457689
Molecular FormulaC7H9BrF2O2
Molecular Weight243.05 g/mol
Exact Mass241.98
IUPAC Name(E)-1-bromo-4-ethoxy-1,1-difluoro-3-methylbut-3-en-2-one
SMILESCCO/C=C(\C)C(=O)C(F)(F)Br
InChIInChI=1S/C7H9BrF2O2/c1-3-12-4-5(2)6(11)7(8,9)10/h4H,3H2,1-2H3/b5-4+
InChIKeySSSPIOXDRNAHTR-SNAWJCMRSA-N
XLogP2.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.05
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-bromo-4-ethoxy-1,1-difluoro-3-methylbut-3-en-2-one?
The IUPAC name of (E)-1-bromo-4-ethoxy-1,1-difluoro-3-methylbut-3-en-2-one (CID 125457689) is (E)-1-bromo-4-ethoxy-1,1-difluoro-3-methylbut-3-en-2-one.
What is the SMILES notation for (E)-1-bromo-4-ethoxy-1,1-difluoro-3-methylbut-3-en-2-one?
The canonical SMILES for (E)-1-bromo-4-ethoxy-1,1-difluoro-3-methylbut-3-en-2-one is CCO/C=C(\C)C(=O)C(F)(F)Br.
What is the InChIKey of (E)-1-bromo-4-ethoxy-1,1-difluoro-3-methylbut-3-en-2-one?
The InChIKey is SSSPIOXDRNAHTR-SNAWJCMRSA-N. The full InChI is InChI=1S/C7H9BrF2O2/c1-3-12-4-5(2)6(11)7(8,9)10/h4H,3H2,1-2H3/b5-4+.
What are the key properties of (E)-1-bromo-4-ethoxy-1,1-difluoro-3-methylbut-3-en-2-one?
(E)-1-bromo-4-ethoxy-1,1-difluoro-3-methylbut-3-en-2-one has a molecular weight of 243.05 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-bromo-4-ethoxy-1,1-difluoro-3-methylbut-3-en-2-one is sourced from PubChem (CID 125457689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).