1-(3,3-diethoxyprop-1-ynyl)-4-fluorobenzene

C13H15FO2 — CID 23464829

IUPAC1-(3,3-diethoxyprop-1-ynyl)-4-fluorobenzene
SMILESCCOC(C#Cc1ccc(F)cc1)OCC
InChIInChI=1S/C13H15FO2/c1-3-15-13(16-4-2)10-7-11-5-8-12(14)9-6-11/h5-6,8-9,13H,3-4H2,1-2H3
InChIKeyLOLFXDAZCQNCQE-UHFFFAOYSA-N
MW222.26 g/mol
LogP2.58
Rot. Bonds4

About 1-(3,3-diethoxyprop-1-ynyl)-4-fluorobenzene

1-(3,3-diethoxyprop-1-ynyl)-4-fluorobenzene (PubChem CID 23464829) has the molecular formula C13H15FO2 and a molecular weight of 222.26 g/mol. Its IUPAC name is 1-(3,3-diethoxyprop-1-ynyl)-4-fluorobenzene.

Molecular Properties

Compound Name1-(3,3-diethoxyprop-1-ynyl)-4-fluorobenzene
PubChem CID23464829
Molecular FormulaC13H15FO2
Molecular Weight222.26 g/mol
Exact Mass222.11
IUPAC Name1-(3,3-diethoxyprop-1-ynyl)-4-fluorobenzene
SMILESCCOC(C#Cc1ccc(F)cc1)OCC
InChIInChI=1S/C13H15FO2/c1-3-15-13(16-4-2)10-7-11-5-8-12(14)9-6-11/h5-6,8-9,13H,3-4H2,1-2H3
InChIKeyLOLFXDAZCQNCQE-UHFFFAOYSA-N
XLogP2.58
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-diethoxyprop-1-ynyl)-4-fluorobenzene?
The IUPAC name of 1-(3,3-diethoxyprop-1-ynyl)-4-fluorobenzene (CID 23464829) is 1-(3,3-diethoxyprop-1-ynyl)-4-fluorobenzene.
What is the SMILES notation for 1-(3,3-diethoxyprop-1-ynyl)-4-fluorobenzene?
The canonical SMILES for 1-(3,3-diethoxyprop-1-ynyl)-4-fluorobenzene is CCOC(C#Cc1ccc(F)cc1)OCC.
What is the InChIKey of 1-(3,3-diethoxyprop-1-ynyl)-4-fluorobenzene?
The InChIKey is LOLFXDAZCQNCQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO2/c1-3-15-13(16-4-2)10-7-11-5-8-12(14)9-6-11/h5-6,8-9,13H,3-4H2,1-2H3.
What are the key properties of 1-(3,3-diethoxyprop-1-ynyl)-4-fluorobenzene?
1-(3,3-diethoxyprop-1-ynyl)-4-fluorobenzene has a molecular weight of 222.26 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-diethoxyprop-1-ynyl)-4-fluorobenzene is sourced from PubChem (CID 23464829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).