1,4-difluorobut-2-enyl hydrogen carbonate

C5H6F2O3 — CID 154021651

IUPAC1,4-difluorobut-2-enyl hydrogen carbonate
SMILESO=C(O)OC(F)C=CCF
InChIInChI=1S/C5H6F2O3/c6-3-1-2-4(7)10-5(8)9/h1-2,4H,3H2,(H,8,9)
InChIKeyHBKGXENOGOVUBT-UHFFFAOYSA-N
MW152.10 g/mol
LogP1.50
Rot. Bonds3

About 1,4-difluorobut-2-enyl hydrogen carbonate

1,4-difluorobut-2-enyl hydrogen carbonate (PubChem CID 154021651) has the molecular formula C5H6F2O3 and a molecular weight of 152.10 g/mol. Its IUPAC name is 1,4-difluorobut-2-enyl hydrogen carbonate.

Molecular Properties

Compound Name1,4-difluorobut-2-enyl hydrogen carbonate
PubChem CID154021651
Molecular FormulaC5H6F2O3
Molecular Weight152.10 g/mol
Exact Mass152.03
IUPAC Name1,4-difluorobut-2-enyl hydrogen carbonate
SMILESO=C(O)OC(F)C=CCF
InChIInChI=1S/C5H6F2O3/c6-3-1-2-4(7)10-5(8)9/h1-2,4H,3H2,(H,8,9)
InChIKeyHBKGXENOGOVUBT-UHFFFAOYSA-N
XLogP1.50
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.10
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4-difluorobut-2-enyl hydrogen carbonate?
The IUPAC name of 1,4-difluorobut-2-enyl hydrogen carbonate (CID 154021651) is 1,4-difluorobut-2-enyl hydrogen carbonate.
What is the SMILES notation for 1,4-difluorobut-2-enyl hydrogen carbonate?
The canonical SMILES for 1,4-difluorobut-2-enyl hydrogen carbonate is O=C(O)OC(F)C=CCF.
What is the InChIKey of 1,4-difluorobut-2-enyl hydrogen carbonate?
The InChIKey is HBKGXENOGOVUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F2O3/c6-3-1-2-4(7)10-5(8)9/h1-2,4H,3H2,(H,8,9).
What are the key properties of 1,4-difluorobut-2-enyl hydrogen carbonate?
1,4-difluorobut-2-enyl hydrogen carbonate has a molecular weight of 152.10 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-difluorobut-2-enyl hydrogen carbonate is sourced from PubChem (CID 154021651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).