1,1-diethoxy-4,4-difluorobut-2-yne

C8H12F2O2 — CID 87197700

IUPAC1,1-diethoxy-4,4-difluorobut-2-yne
SMILESCCOC(C#CC(F)F)OCC
InChIInChI=1S/C8H12F2O2/c1-3-11-8(12-4-2)6-5-7(9)10/h7-8H,3-4H2,1-2H3
InChIKeyWQXFQPGUWVDSLW-UHFFFAOYSA-N
MW178.18 g/mol
LogP1.65
Rot. Bonds4

About 1,1-diethoxy-4,4-difluorobut-2-yne

1,1-diethoxy-4,4-difluorobut-2-yne (PubChem CID 87197700) has the molecular formula C8H12F2O2 and a molecular weight of 178.18 g/mol. Its IUPAC name is 1,1-diethoxy-4,4-difluorobut-2-yne.

Molecular Properties

Compound Name1,1-diethoxy-4,4-difluorobut-2-yne
PubChem CID87197700
Molecular FormulaC8H12F2O2
Molecular Weight178.18 g/mol
Exact Mass178.08
IUPAC Name1,1-diethoxy-4,4-difluorobut-2-yne
SMILESCCOC(C#CC(F)F)OCC
InChIInChI=1S/C8H12F2O2/c1-3-11-8(12-4-2)6-5-7(9)10/h7-8H,3-4H2,1-2H3
InChIKeyWQXFQPGUWVDSLW-UHFFFAOYSA-N
XLogP1.65
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.18
LogP ≤ 51.65
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 1,1-diethoxy-4,4-difluorobut-2-yne?
The IUPAC name of 1,1-diethoxy-4,4-difluorobut-2-yne (CID 87197700) is 1,1-diethoxy-4,4-difluorobut-2-yne.
What is the SMILES notation for 1,1-diethoxy-4,4-difluorobut-2-yne?
The canonical SMILES for 1,1-diethoxy-4,4-difluorobut-2-yne is CCOC(C#CC(F)F)OCC.
What is the InChIKey of 1,1-diethoxy-4,4-difluorobut-2-yne?
The InChIKey is WQXFQPGUWVDSLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2O2/c1-3-11-8(12-4-2)6-5-7(9)10/h7-8H,3-4H2,1-2H3.
What are the key properties of 1,1-diethoxy-4,4-difluorobut-2-yne?
1,1-diethoxy-4,4-difluorobut-2-yne has a molecular weight of 178.18 g/mol, XLogP of 1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethoxy-4,4-difluorobut-2-yne is sourced from PubChem (CID 87197700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).