(Z)-3-(bromomethyl)-4-ethoxy-1,1-difluorobut-3-en-2-one

C7H9BrF2O2 — CID 102141513

IUPAC(Z)-3-(bromomethyl)-4-ethoxy-1,1-difluorobut-3-en-2-one
SMILESCCO/C=C(\CBr)C(=O)C(F)F
InChIInChI=1S/C7H9BrF2O2/c1-2-12-4-5(3-8)6(11)7(9)10/h4,7H,2-3H2,1H3/b5-4+
InChIKeyOCBJHDGHGAUUBQ-SNAWJCMRSA-N
MW243.05 g/mol
LogP2.14
Rot. Bonds5

About (Z)-3-(bromomethyl)-4-ethoxy-1,1-difluorobut-3-en-2-one

(Z)-3-(bromomethyl)-4-ethoxy-1,1-difluorobut-3-en-2-one (PubChem CID 102141513) has the molecular formula C7H9BrF2O2 and a molecular weight of 243.05 g/mol. Its IUPAC name is (Z)-3-(bromomethyl)-4-ethoxy-1,1-difluorobut-3-en-2-one.

Molecular Properties

Compound Name(Z)-3-(bromomethyl)-4-ethoxy-1,1-difluorobut-3-en-2-one
PubChem CID102141513
Molecular FormulaC7H9BrF2O2
Molecular Weight243.05 g/mol
Exact Mass241.98
IUPAC Name(Z)-3-(bromomethyl)-4-ethoxy-1,1-difluorobut-3-en-2-one
SMILESCCO/C=C(\CBr)C(=O)C(F)F
InChIInChI=1S/C7H9BrF2O2/c1-2-12-4-5(3-8)6(11)7(9)10/h4,7H,2-3H2,1H3/b5-4+
InChIKeyOCBJHDGHGAUUBQ-SNAWJCMRSA-N
XLogP2.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.05
LogP ≤ 52.14
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 (Z)-3-(bromomethyl)-4-ethoxy-1,1-difluorobut-3-en-2-one?
The IUPAC name of (Z)-3-(bromomethyl)-4-ethoxy-1,1-difluorobut-3-en-2-one (CID 102141513) is (Z)-3-(bromomethyl)-4-ethoxy-1,1-difluorobut-3-en-2-one.
What is the SMILES notation for (Z)-3-(bromomethyl)-4-ethoxy-1,1-difluorobut-3-en-2-one?
The canonical SMILES for (Z)-3-(bromomethyl)-4-ethoxy-1,1-difluorobut-3-en-2-one is CCO/C=C(\CBr)C(=O)C(F)F.
What is the InChIKey of (Z)-3-(bromomethyl)-4-ethoxy-1,1-difluorobut-3-en-2-one?
The InChIKey is OCBJHDGHGAUUBQ-SNAWJCMRSA-N. The full InChI is InChI=1S/C7H9BrF2O2/c1-2-12-4-5(3-8)6(11)7(9)10/h4,7H,2-3H2,1H3/b5-4+.
What are the key properties of (Z)-3-(bromomethyl)-4-ethoxy-1,1-difluorobut-3-en-2-one?
(Z)-3-(bromomethyl)-4-ethoxy-1,1-difluorobut-3-en-2-one has a molecular weight of 243.05 g/mol, XLogP of 2.14, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(bromomethyl)-4-ethoxy-1,1-difluorobut-3-en-2-one is sourced from PubChem (CID 102141513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).