4-bromo-4-ethoxy-1,1,1-trifluorobut-3-en-2-one

C6H6BrF3O2 — CID 173404126

IUPAC4-bromo-4-ethoxy-1,1,1-trifluorobut-3-en-2-one
SMILESCCOC(Br)=CC(=O)C(F)(F)F
InChIInChI=1S/C6H6BrF3O2/c1-2-12-5(7)3-4(11)6(8,9)10/h3H,2H2,1H3
InChIKeySACPMPQGQJOYTN-UHFFFAOYSA-N
MW247.01 g/mol
LogP2.39
Rot. Bonds3

About 4-bromo-4-ethoxy-1,1,1-trifluorobut-3-en-2-one

4-bromo-4-ethoxy-1,1,1-trifluorobut-3-en-2-one (PubChem CID 173404126) has the molecular formula C6H6BrF3O2 and a molecular weight of 247.01 g/mol. Its IUPAC name is 4-bromo-4-ethoxy-1,1,1-trifluorobut-3-en-2-one.

Molecular Properties

Compound Name4-bromo-4-ethoxy-1,1,1-trifluorobut-3-en-2-one
PubChem CID173404126
Molecular FormulaC6H6BrF3O2
Molecular Weight247.01 g/mol
Exact Mass245.95
IUPAC Name4-bromo-4-ethoxy-1,1,1-trifluorobut-3-en-2-one
SMILESCCOC(Br)=CC(=O)C(F)(F)F
InChIInChI=1S/C6H6BrF3O2/c1-2-12-5(7)3-4(11)6(8,9)10/h3H,2H2,1H3
InChIKeySACPMPQGQJOYTN-UHFFFAOYSA-N
XLogP2.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.01
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-4-ethoxy-1,1,1-trifluorobut-3-en-2-one?
The IUPAC name of 4-bromo-4-ethoxy-1,1,1-trifluorobut-3-en-2-one (CID 173404126) is 4-bromo-4-ethoxy-1,1,1-trifluorobut-3-en-2-one.
What is the SMILES notation for 4-bromo-4-ethoxy-1,1,1-trifluorobut-3-en-2-one?
The canonical SMILES for 4-bromo-4-ethoxy-1,1,1-trifluorobut-3-en-2-one is CCOC(Br)=CC(=O)C(F)(F)F.
What is the InChIKey of 4-bromo-4-ethoxy-1,1,1-trifluorobut-3-en-2-one?
The InChIKey is SACPMPQGQJOYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrF3O2/c1-2-12-5(7)3-4(11)6(8,9)10/h3H,2H2,1H3.
What are the key properties of 4-bromo-4-ethoxy-1,1,1-trifluorobut-3-en-2-one?
4-bromo-4-ethoxy-1,1,1-trifluorobut-3-en-2-one has a molecular weight of 247.01 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-4-ethoxy-1,1,1-trifluorobut-3-en-2-one is sourced from PubChem (CID 173404126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).