2-but-2-enoxy-1-(2,5-difluorophenyl)ethanone

C12H12F2O2 — CID 76938295

IUPAC2-but-2-enoxy-1-(2,5-difluorophenyl)ethanone
SMILESCC=CCOCC(=O)c1cc(F)ccc1F
InChIInChI=1S/C12H12F2O2/c1-2-3-6-16-8-12(15)10-7-9(13)4-5-11(10)14/h2-5,7H,6,8H2,1H3
InChIKeyLZZQKFBRBPFGQH-UHFFFAOYSA-N
MW226.22 g/mol
LogP2.74
Rot. Bonds5

About 2-but-2-enoxy-1-(2,5-difluorophenyl)ethanone

2-but-2-enoxy-1-(2,5-difluorophenyl)ethanone (PubChem CID 76938295) has the molecular formula C12H12F2O2 and a molecular weight of 226.22 g/mol. Its IUPAC name is 2-but-2-enoxy-1-(2,5-difluorophenyl)ethanone.

Molecular Properties

Compound Name2-but-2-enoxy-1-(2,5-difluorophenyl)ethanone
PubChem CID76938295
Molecular FormulaC12H12F2O2
Molecular Weight226.22 g/mol
Exact Mass226.08
IUPAC Name2-but-2-enoxy-1-(2,5-difluorophenyl)ethanone
SMILESCC=CCOCC(=O)c1cc(F)ccc1F
InChIInChI=1S/C12H12F2O2/c1-2-3-6-16-8-12(15)10-7-9(13)4-5-11(10)14/h2-5,7H,6,8H2,1H3
InChIKeyLZZQKFBRBPFGQH-UHFFFAOYSA-N
XLogP2.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.22
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(but-2-enoxymethyl)-5-fluorobenzoic acid
CID 76994570
2-but-2-enoxy-1-(2,5-dimethylthiophen-3-yl)ethanone
CID 76938323
2-(3,5-difluorophenoxy)-1-(2,5-difluorophenyl)ethanone
CID 62785048
1-(2,5-difluorophenyl)-2-[(3-methoxyphenyl)methoxy]ethanone
CID 62031147
3-(2,5-difluorophenyl)-3-oxopropanal
CID 43114709
1-(2,5-difluorophenyl)-3-(methylamino)propan-1-one
CID 82112284
2-(2-aminoethoxy)-1-(5-fluoro-2-methylphenyl)ethanone
CID 116590821
1-(2,5-difluorophenyl)-4-hydroxybutan-1-one
CID 70946452
1-(2,5-difluorophenyl)dodecan-1-one
CID 65448171
4-(2,5-difluorophenyl)-N-methyl-4-oxobutanamide
CID 82115206
5-(2,5-difluorophenyl)-N-ethyl-5-oxopentanamide
CID 94271165
2-cyclobutyloxy-1-(2,5-difluorophenyl)ethanone
CID 62141584

Frequently Asked Questions

What is the IUPAC name of 2-but-2-enoxy-1-(2,5-difluorophenyl)ethanone?
The IUPAC name of 2-but-2-enoxy-1-(2,5-difluorophenyl)ethanone (CID 76938295) is 2-but-2-enoxy-1-(2,5-difluorophenyl)ethanone.
What is the SMILES notation for 2-but-2-enoxy-1-(2,5-difluorophenyl)ethanone?
The canonical SMILES for 2-but-2-enoxy-1-(2,5-difluorophenyl)ethanone is CC=CCOCC(=O)c1cc(F)ccc1F.
What is the InChIKey of 2-but-2-enoxy-1-(2,5-difluorophenyl)ethanone?
The InChIKey is LZZQKFBRBPFGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2O2/c1-2-3-6-16-8-12(15)10-7-9(13)4-5-11(10)14/h2-5,7H,6,8H2,1H3.
What are the key properties of 2-but-2-enoxy-1-(2,5-difluorophenyl)ethanone?
2-but-2-enoxy-1-(2,5-difluorophenyl)ethanone has a molecular weight of 226.22 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-2-enoxy-1-(2,5-difluorophenyl)ethanone is sourced from PubChem (CID 76938295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).