3-difluorophosphoryloxyhex-1-en-5-yne

C6H7F2O2P — CID 166519663

IUPAC3-difluorophosphoryloxyhex-1-en-5-yne
SMILESC#CCC(C=C)OP(=O)(F)F
InChIInChI=1S/C6H7F2O2P/c1-3-5-6(4-2)10-11(7,8)9/h1,4,6H,2,5H2
InChIKeyOZPFNLIRDMNFOC-UHFFFAOYSA-N
MW180.09 g/mol
LogP2.63
Rot. Bonds4

About 3-difluorophosphoryloxyhex-1-en-5-yne

3-difluorophosphoryloxyhex-1-en-5-yne (PubChem CID 166519663) has the molecular formula C6H7F2O2P and a molecular weight of 180.09 g/mol. Its IUPAC name is 3-difluorophosphoryloxyhex-1-en-5-yne.

Molecular Properties

Compound Name3-difluorophosphoryloxyhex-1-en-5-yne
PubChem CID166519663
Molecular FormulaC6H7F2O2P
Molecular Weight180.09 g/mol
Exact Mass180.02
IUPAC Name3-difluorophosphoryloxyhex-1-en-5-yne
SMILESC#CCC(C=C)OP(=O)(F)F
InChIInChI=1S/C6H7F2O2P/c1-3-5-6(4-2)10-11(7,8)9/h1,4,6H,2,5H2
InChIKeyOZPFNLIRDMNFOC-UHFFFAOYSA-N
XLogP2.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.09
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-difluorophosphoryloxyhex-1-en-5-yne?
The IUPAC name of 3-difluorophosphoryloxyhex-1-en-5-yne (CID 166519663) is 3-difluorophosphoryloxyhex-1-en-5-yne.
What is the SMILES notation for 3-difluorophosphoryloxyhex-1-en-5-yne?
The canonical SMILES for 3-difluorophosphoryloxyhex-1-en-5-yne is C#CCC(C=C)OP(=O)(F)F.
What is the InChIKey of 3-difluorophosphoryloxyhex-1-en-5-yne?
The InChIKey is OZPFNLIRDMNFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F2O2P/c1-3-5-6(4-2)10-11(7,8)9/h1,4,6H,2,5H2.
What are the key properties of 3-difluorophosphoryloxyhex-1-en-5-yne?
3-difluorophosphoryloxyhex-1-en-5-yne has a molecular weight of 180.09 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-difluorophosphoryloxyhex-1-en-5-yne is sourced from PubChem (CID 166519663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).