(3E)-1-bromo-3-(ethoxymethylidene)-1,1-difluoropentan-2-one

C8H11BrF2O2 — CID 125455546

IUPAC(3E)-1-bromo-3-(ethoxymethylidene)-1,1-difluoropentan-2-one
SMILESCCO/C=C(\CC)C(=O)C(F)(F)Br
InChIInChI=1S/C8H11BrF2O2/c1-3-6(5-13-4-2)7(12)8(9,10)11/h5H,3-4H2,1-2H3/b6-5+
InChIKeyDISIVPCBGUIZPX-AATRIKPKSA-N
MW257.07 g/mol
LogP2.87
Rot. Bonds5

About (3E)-1-bromo-3-(ethoxymethylidene)-1,1-difluoropentan-2-one

(3E)-1-bromo-3-(ethoxymethylidene)-1,1-difluoropentan-2-one (PubChem CID 125455546) has the molecular formula C8H11BrF2O2 and a molecular weight of 257.07 g/mol. Its IUPAC name is (3E)-1-bromo-3-(ethoxymethylidene)-1,1-difluoropentan-2-one.

Molecular Properties

Compound Name(3E)-1-bromo-3-(ethoxymethylidene)-1,1-difluoropentan-2-one
PubChem CID125455546
Molecular FormulaC8H11BrF2O2
Molecular Weight257.07 g/mol
Exact Mass255.99
IUPAC Name(3E)-1-bromo-3-(ethoxymethylidene)-1,1-difluoropentan-2-one
SMILESCCO/C=C(\CC)C(=O)C(F)(F)Br
InChIInChI=1S/C8H11BrF2O2/c1-3-6(5-13-4-2)7(12)8(9,10)11/h5H,3-4H2,1-2H3/b6-5+
InChIKeyDISIVPCBGUIZPX-AATRIKPKSA-N
XLogP2.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.07
LogP ≤ 52.87
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 (3E)-1-bromo-3-(ethoxymethylidene)-1,1-difluoropentan-2-one?
The IUPAC name of (3E)-1-bromo-3-(ethoxymethylidene)-1,1-difluoropentan-2-one (CID 125455546) is (3E)-1-bromo-3-(ethoxymethylidene)-1,1-difluoropentan-2-one.
What is the SMILES notation for (3E)-1-bromo-3-(ethoxymethylidene)-1,1-difluoropentan-2-one?
The canonical SMILES for (3E)-1-bromo-3-(ethoxymethylidene)-1,1-difluoropentan-2-one is CCO/C=C(\CC)C(=O)C(F)(F)Br.
What is the InChIKey of (3E)-1-bromo-3-(ethoxymethylidene)-1,1-difluoropentan-2-one?
The InChIKey is DISIVPCBGUIZPX-AATRIKPKSA-N. The full InChI is InChI=1S/C8H11BrF2O2/c1-3-6(5-13-4-2)7(12)8(9,10)11/h5H,3-4H2,1-2H3/b6-5+.
What are the key properties of (3E)-1-bromo-3-(ethoxymethylidene)-1,1-difluoropentan-2-one?
(3E)-1-bromo-3-(ethoxymethylidene)-1,1-difluoropentan-2-one has a molecular weight of 257.07 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-bromo-3-(ethoxymethylidene)-1,1-difluoropentan-2-one is sourced from PubChem (CID 125455546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).