1-diethoxyphosphoryl-1-fluorobut-2-yne

C8H14FO3P — CID 10679854

IUPAC1-diethoxyphosphoryl-1-fluorobut-2-yne
SMILESCC#CC(F)P(=O)(OCC)OCC
InChIInChI=1S/C8H14FO3P/c1-4-7-8(9)13(10,11-5-2)12-6-3/h8H,5-6H2,1-3H3
InChIKeyRKBSXDLVZYGJIB-UHFFFAOYSA-N
MW208.17 g/mol
LogP2.57
Rot. Bonds5

About 1-diethoxyphosphoryl-1-fluorobut-2-yne

1-diethoxyphosphoryl-1-fluorobut-2-yne (PubChem CID 10679854) has the molecular formula C8H14FO3P and a molecular weight of 208.17 g/mol. Its IUPAC name is 1-diethoxyphosphoryl-1-fluorobut-2-yne.

Molecular Properties

Compound Name1-diethoxyphosphoryl-1-fluorobut-2-yne
PubChem CID10679854
Molecular FormulaC8H14FO3P
Molecular Weight208.17 g/mol
Exact Mass208.07
IUPAC Name1-diethoxyphosphoryl-1-fluorobut-2-yne
SMILESCC#CC(F)P(=O)(OCC)OCC
InChIInChI=1S/C8H14FO3P/c1-4-7-8(9)13(10,11-5-2)12-6-3/h8H,5-6H2,1-3H3
InChIKeyRKBSXDLVZYGJIB-UHFFFAOYSA-N
XLogP2.57
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.17
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 312570
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CID 10849184
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CID 59810135
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CID 304029
CID 304029
CID 10608002
CID 10608002
CID 177853346
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CID 12695588
CID 12695588
CID 13431645
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CID 10775597
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Frequently Asked Questions

What is the IUPAC name of 1-diethoxyphosphoryl-1-fluorobut-2-yne?
The IUPAC name of 1-diethoxyphosphoryl-1-fluorobut-2-yne (CID 10679854) is 1-diethoxyphosphoryl-1-fluorobut-2-yne.
What is the SMILES notation for 1-diethoxyphosphoryl-1-fluorobut-2-yne?
The canonical SMILES for 1-diethoxyphosphoryl-1-fluorobut-2-yne is CC#CC(F)P(=O)(OCC)OCC.
What is the InChIKey of 1-diethoxyphosphoryl-1-fluorobut-2-yne?
The InChIKey is RKBSXDLVZYGJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14FO3P/c1-4-7-8(9)13(10,11-5-2)12-6-3/h8H,5-6H2,1-3H3.
What are the key properties of 1-diethoxyphosphoryl-1-fluorobut-2-yne?
1-diethoxyphosphoryl-1-fluorobut-2-yne has a molecular weight of 208.17 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diethoxyphosphoryl-1-fluorobut-2-yne is sourced from PubChem (CID 10679854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).