1,2-diethoxy-4-fluoro-5-hex-3-ynylbenzene

C16H21FO2 — CID 83923131

IUPAC1,2-diethoxy-4-fluoro-5-hex-3-ynylbenzene
SMILESCCC#CCCc1cc(OCC)c(OCC)cc1F
InChIInChI=1S/C16H21FO2/c1-4-7-8-9-10-13-11-15(18-5-2)16(19-6-3)12-14(13)17/h11-12H,4-6,9-10H2,1-3H3
InChIKeyBBVTZHZZDVLNPQ-UHFFFAOYSA-N
MW264.34 g/mol
LogP3.97
Rot. Bonds6

About 1,2-diethoxy-4-fluoro-5-hex-3-ynylbenzene

1,2-diethoxy-4-fluoro-5-hex-3-ynylbenzene (PubChem CID 83923131) has the molecular formula C16H21FO2 and a molecular weight of 264.34 g/mol. Its IUPAC name is 1,2-diethoxy-4-fluoro-5-hex-3-ynylbenzene.

Molecular Properties

Compound Name1,2-diethoxy-4-fluoro-5-hex-3-ynylbenzene
PubChem CID83923131
Molecular FormulaC16H21FO2
Molecular Weight264.34 g/mol
Exact Mass264.15
IUPAC Name1,2-diethoxy-4-fluoro-5-hex-3-ynylbenzene
SMILESCCC#CCCc1cc(OCC)c(OCC)cc1F
InChIInChI=1S/C16H21FO2/c1-4-7-8-9-10-13-11-15(18-5-2)16(19-6-3)12-14(13)17/h11-12H,4-6,9-10H2,1-3H3
InChIKeyBBVTZHZZDVLNPQ-UHFFFAOYSA-N
XLogP3.97
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.34
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-but-3-enyl-4,5-diethoxy-2-fluorobenzene
CID 83923126
1-(4,5-diethoxy-2-fluorophenyl)heptane-3,4-diol
CID 83923176
4-fluoro-2-hex-3-ynyl-1-methoxybenzene
CID 83943934
1,4-diethoxy-2,5-difluorobenzene
CID 58718970
1-(4,5-diethoxy-2-fluorophenyl)heptan-4-amine
CID 83923067
1,2-diethoxy-4-fluoro-5-(2-methylbut-3-ynyl)benzene
CID 83923128
2-(2-ethoxy-4,5-difluorophenyl)ethanamine
CID 83880849
4-hex-3-ynyl-1,2-dipropoxybenzene
CID 83932024
2-(2-ethoxy-4,5-difluorophenyl)-N-methylethanamine
CID 83886558
2-ethoxy-4,5-difluorophenol
CID 131306358
2-[2-(cyanomethyl)-4,5-diethoxyphenyl]acetonitrile
CID 102359044
1-ethoxy-2,5-difluoro-4-methylbenzene
CID 58718803

Frequently Asked Questions

What is the IUPAC name of 1,2-diethoxy-4-fluoro-5-hex-3-ynylbenzene?
The IUPAC name of 1,2-diethoxy-4-fluoro-5-hex-3-ynylbenzene (CID 83923131) is 1,2-diethoxy-4-fluoro-5-hex-3-ynylbenzene.
What is the SMILES notation for 1,2-diethoxy-4-fluoro-5-hex-3-ynylbenzene?
The canonical SMILES for 1,2-diethoxy-4-fluoro-5-hex-3-ynylbenzene is CCC#CCCc1cc(OCC)c(OCC)cc1F.
What is the InChIKey of 1,2-diethoxy-4-fluoro-5-hex-3-ynylbenzene?
The InChIKey is BBVTZHZZDVLNPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FO2/c1-4-7-8-9-10-13-11-15(18-5-2)16(19-6-3)12-14(13)17/h11-12H,4-6,9-10H2,1-3H3.
What are the key properties of 1,2-diethoxy-4-fluoro-5-hex-3-ynylbenzene?
1,2-diethoxy-4-fluoro-5-hex-3-ynylbenzene has a molecular weight of 264.34 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diethoxy-4-fluoro-5-hex-3-ynylbenzene is sourced from PubChem (CID 83923131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).