1-(1,1-difluoroethoxy)but-2-yne

C6H8F2O — CID 90125016

IUPAC1-(1,1-difluoroethoxy)but-2-yne
SMILESCC#CCOC(C)(F)F
InChIInChI=1S/C6H8F2O/c1-3-4-5-9-6(2,7)8/h5H2,1-2H3
InChIKeyIZOLMDXXCRQXID-UHFFFAOYSA-N
MW134.12 g/mol
LogP1.64
Rot. Bonds2

About 1-(1,1-difluoroethoxy)but-2-yne

1-(1,1-difluoroethoxy)but-2-yne (PubChem CID 90125016) has the molecular formula C6H8F2O and a molecular weight of 134.12 g/mol. Its IUPAC name is 1-(1,1-difluoroethoxy)but-2-yne.

Molecular Properties

Compound Name1-(1,1-difluoroethoxy)but-2-yne
PubChem CID90125016
Molecular FormulaC6H8F2O
Molecular Weight134.12 g/mol
Exact Mass134.05
IUPAC Name1-(1,1-difluoroethoxy)but-2-yne
SMILESCC#CCOC(C)(F)F
InChIInChI=1S/C6H8F2O/c1-3-4-5-9-6(2,7)8/h5H2,1-2H3
InChIKeyIZOLMDXXCRQXID-UHFFFAOYSA-N
XLogP1.64
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.12
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-difluoroethoxy)but-2-yne?
The IUPAC name of 1-(1,1-difluoroethoxy)but-2-yne (CID 90125016) is 1-(1,1-difluoroethoxy)but-2-yne.
What is the SMILES notation for 1-(1,1-difluoroethoxy)but-2-yne?
The canonical SMILES for 1-(1,1-difluoroethoxy)but-2-yne is CC#CCOC(C)(F)F.
What is the InChIKey of 1-(1,1-difluoroethoxy)but-2-yne?
The InChIKey is IZOLMDXXCRQXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F2O/c1-3-4-5-9-6(2,7)8/h5H2,1-2H3.
What are the key properties of 1-(1,1-difluoroethoxy)but-2-yne?
1-(1,1-difluoroethoxy)but-2-yne has a molecular weight of 134.12 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-difluoroethoxy)but-2-yne is sourced from PubChem (CID 90125016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).