1,2-diethoxy-4-fluoro-5-(2-methylbut-3-ynyl)benzene

C15H19FO2 — CID 83923128

IUPAC1,2-diethoxy-4-fluoro-5-(2-methylbut-3-ynyl)benzene
SMILESC#CC(C)Cc1cc(OCC)c(OCC)cc1F
InChIInChI=1S/C15H19FO2/c1-5-11(4)8-12-9-14(17-6-2)15(18-7-3)10-13(12)16/h1,9-11H,6-8H2,2-4H3
InChIKeyMDQOMTJCYXPXDO-UHFFFAOYSA-N
MW250.31 g/mol
LogP3.43
Rot. Bonds6

About 1,2-diethoxy-4-fluoro-5-(2-methylbut-3-ynyl)benzene

1,2-diethoxy-4-fluoro-5-(2-methylbut-3-ynyl)benzene (PubChem CID 83923128) has the molecular formula C15H19FO2 and a molecular weight of 250.31 g/mol. Its IUPAC name is 1,2-diethoxy-4-fluoro-5-(2-methylbut-3-ynyl)benzene.

Molecular Properties

Compound Name1,2-diethoxy-4-fluoro-5-(2-methylbut-3-ynyl)benzene
PubChem CID83923128
Molecular FormulaC15H19FO2
Molecular Weight250.31 g/mol
Exact Mass250.14
IUPAC Name1,2-diethoxy-4-fluoro-5-(2-methylbut-3-ynyl)benzene
SMILESC#CC(C)Cc1cc(OCC)c(OCC)cc1F
InChIInChI=1S/C15H19FO2/c1-5-11(4)8-12-9-14(17-6-2)15(18-7-3)10-13(12)16/h1,9-11H,6-8H2,2-4H3
InChIKeyMDQOMTJCYXPXDO-UHFFFAOYSA-N
XLogP3.43
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.31
LogP ≤ 53.43
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-chloro-2,4-diethoxy-5-(2-methylbut-3-ynyl)benzene
CID 83943457
1-ethoxy-4-methyl-2-(2-methylbut-3-ynyl)benzene
CID 83933680
2-[1-(4,5-diethoxy-2-fluorophenyl)propan-2-yl]-3-ethyloxirane
CID 83923159
1,2-diethoxy-4-fluoro-5-hex-3-ynylbenzene
CID 83923131
1,4-diethoxy-2,5-difluorobenzene
CID 58718970
4-chloro-2-(2-methylbut-3-ynyl)-1-propoxybenzene
CID 83933419
1-(4,5-diethoxy-2-fluorophenyl)heptane-3,4-diol
CID 83923176
1-but-3-enyl-4,5-diethoxy-2-fluorobenzene
CID 83923126
1-(4,5-diethoxy-2-fluorophenyl)heptan-4-amine
CID 83923067
4-(2-methylbut-3-ynyl)-1,2-dipropoxybenzene
CID 83932021
3-(4,5-diethoxy-2-fluorophenyl)butane-1-thiol
CID 83923057
1-ethoxy-2,4-difluoro-5-propan-2-ylbenzene
CID 71055564

Frequently Asked Questions

What is the IUPAC name of 1,2-diethoxy-4-fluoro-5-(2-methylbut-3-ynyl)benzene?
The IUPAC name of 1,2-diethoxy-4-fluoro-5-(2-methylbut-3-ynyl)benzene (CID 83923128) is 1,2-diethoxy-4-fluoro-5-(2-methylbut-3-ynyl)benzene.
What is the SMILES notation for 1,2-diethoxy-4-fluoro-5-(2-methylbut-3-ynyl)benzene?
The canonical SMILES for 1,2-diethoxy-4-fluoro-5-(2-methylbut-3-ynyl)benzene is C#CC(C)Cc1cc(OCC)c(OCC)cc1F.
What is the InChIKey of 1,2-diethoxy-4-fluoro-5-(2-methylbut-3-ynyl)benzene?
The InChIKey is MDQOMTJCYXPXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FO2/c1-5-11(4)8-12-9-14(17-6-2)15(18-7-3)10-13(12)16/h1,9-11H,6-8H2,2-4H3.
What are the key properties of 1,2-diethoxy-4-fluoro-5-(2-methylbut-3-ynyl)benzene?
1,2-diethoxy-4-fluoro-5-(2-methylbut-3-ynyl)benzene has a molecular weight of 250.31 g/mol, XLogP of 3.43, 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-(2-methylbut-3-ynyl)benzene is sourced from PubChem (CID 83923128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).