1-(2,6-difluorophenyl)-2-pent-4-enoxyethanone

C13H14F2O2 — CID 79114859

IUPAC1-(2,6-difluorophenyl)-2-pent-4-enoxyethanone
SMILESC=CCCCOCC(=O)c1c(F)cccc1F
InChIInChI=1S/C13H14F2O2/c1-2-3-4-8-17-9-12(16)13-10(14)6-5-7-11(13)15/h2,5-7H,1,3-4,8-9H2
InChIKeyATCDDELHLMGGHY-UHFFFAOYSA-N
MW240.25 g/mol
LogP3.13
Rot. Bonds7

About 1-(2,6-difluorophenyl)-2-pent-4-enoxyethanone

1-(2,6-difluorophenyl)-2-pent-4-enoxyethanone (PubChem CID 79114859) has the molecular formula C13H14F2O2 and a molecular weight of 240.25 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)-2-pent-4-enoxyethanone.

Molecular Properties

Compound Name1-(2,6-difluorophenyl)-2-pent-4-enoxyethanone
PubChem CID79114859
Molecular FormulaC13H14F2O2
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Name1-(2,6-difluorophenyl)-2-pent-4-enoxyethanone
SMILESC=CCCCOCC(=O)c1c(F)cccc1F
InChIInChI=1S/C13H14F2O2/c1-2-3-4-8-17-9-12(16)13-10(14)6-5-7-11(13)15/h2,5-7H,1,3-4,8-9H2
InChIKeyATCDDELHLMGGHY-UHFFFAOYSA-N
XLogP3.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 53.13
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-(2-butoxyethoxy)-1-(2,6-difluorophenyl)ethanone
CID 43800204
2-but-3-enoxy-1-(2-fluorophenyl)ethanone
CID 62030066
1-(2,6-difluorophenyl)-2-(2-phenylethoxy)ethanone
CID 43800820
2-but-3-enoxy-6-fluorobenzoic acid
CID 79511653
1-(2-bromo-6-fluorophenyl)-2-ethoxyethanone
CID 114885507
1-(2,6-difluorophenyl)-2-[methoxy(methyl)phosphoryl]oxyethanone
CID 57052661
4-pent-4-enoxy-1-thiophen-2-ylbutan-1-one
CID 79113092
1-(2,5-dimethylthiophen-3-yl)-2-pent-4-enoxyethanone
CID 79113773
2-[(2-chlorophenyl)methoxy]-1-(2,6-difluorophenyl)ethanone
CID 62030412
1-(2,6-difluorophenyl)-2-[2-ethoxyethyl(ethyl)amino]ethanone
CID 63698278
5-bromo-1-(2,6-difluorophenyl)pentan-1-one
CID 146010071
1-(2,6-difluorophenyl)-3-(2-methoxyethoxy)propan-1-one
CID 102927411

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluorophenyl)-2-pent-4-enoxyethanone?
The IUPAC name of 1-(2,6-difluorophenyl)-2-pent-4-enoxyethanone (CID 79114859) is 1-(2,6-difluorophenyl)-2-pent-4-enoxyethanone.
What is the SMILES notation for 1-(2,6-difluorophenyl)-2-pent-4-enoxyethanone?
The canonical SMILES for 1-(2,6-difluorophenyl)-2-pent-4-enoxyethanone is C=CCCCOCC(=O)c1c(F)cccc1F.
What is the InChIKey of 1-(2,6-difluorophenyl)-2-pent-4-enoxyethanone?
The InChIKey is ATCDDELHLMGGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2O2/c1-2-3-4-8-17-9-12(16)13-10(14)6-5-7-11(13)15/h2,5-7H,1,3-4,8-9H2.
What are the key properties of 1-(2,6-difluorophenyl)-2-pent-4-enoxyethanone?
1-(2,6-difluorophenyl)-2-pent-4-enoxyethanone has a molecular weight of 240.25 g/mol, XLogP of 3.13, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluorophenyl)-2-pent-4-enoxyethanone is sourced from PubChem (CID 79114859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).