1-diethoxyphosphoryl-3,3,3-trifluoroprop-1-yne

C7H10F3O3P — CID 11009757

IUPAC1-diethoxyphosphoryl-3,3,3-trifluoroprop-1-yne
SMILESCCOP(=O)(C#CC(F)(F)F)OCC
InChIInChI=1S/C7H10F3O3P/c1-3-12-14(11,13-4-2)6-5-7(8,9)10/h3-4H2,1-2H3
InChIKeyKSPDHXSREUTSBM-UHFFFAOYSA-N
MW230.12 g/mol
LogP2.78
Rot. Bonds4

About 1-diethoxyphosphoryl-3,3,3-trifluoroprop-1-yne

1-diethoxyphosphoryl-3,3,3-trifluoroprop-1-yne (PubChem CID 11009757) has the molecular formula C7H10F3O3P and a molecular weight of 230.12 g/mol. Its IUPAC name is 1-diethoxyphosphoryl-3,3,3-trifluoroprop-1-yne.

Molecular Properties

Compound Name1-diethoxyphosphoryl-3,3,3-trifluoroprop-1-yne
PubChem CID11009757
Molecular FormulaC7H10F3O3P
Molecular Weight230.12 g/mol
Exact Mass230.03
IUPAC Name1-diethoxyphosphoryl-3,3,3-trifluoroprop-1-yne
SMILESCCOP(=O)(C#CC(F)(F)F)OCC
InChIInChI=1S/C7H10F3O3P/c1-3-12-14(11,13-4-2)6-5-7(8,9)10/h3-4H2,1-2H3
InChIKeyKSPDHXSREUTSBM-UHFFFAOYSA-N
XLogP2.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.12
LogP ≤ 52.78
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

Phosphonic acid, (difluoromethyl)-, diethyl ester
CID 2758305
Diethyl (prop-1-yn-1-yl)phosphonate
CID 2784309
Trifluoromethylphosphonic acid diethyl ester
CID 12503717
Diethyl (2,2-difluoroethyl)phosphonate
CID 21731055
Phosphonic acid, (1-fluoro-2-butynyl)-, diethyl ester
CID 10679854
Diethyl trifluorovinylphosphonate
CID 14115299
Agn-PC-0nco3N
CID 10910399
1-Diethoxyphosphoryl-1,1-difluoroethane
CID 13736768
Diisopropyl difluoromethylphosphonate
CID 2780747
1-Diethoxyphosphoryl-1,1-difluoropropane
CID 10013537
Pentafluoro-1-butynylphosphonic acid diethyl ester
CID 12045240
1-Diethoxyphosphoryl-3,3,4,4,5,5,5-heptafluoropent-1-yne
CID 12045242

Frequently Asked Questions

What is the IUPAC name of 1-diethoxyphosphoryl-3,3,3-trifluoroprop-1-yne?
The IUPAC name of 1-diethoxyphosphoryl-3,3,3-trifluoroprop-1-yne (CID 11009757) is 1-diethoxyphosphoryl-3,3,3-trifluoroprop-1-yne.
What is the SMILES notation for 1-diethoxyphosphoryl-3,3,3-trifluoroprop-1-yne?
The canonical SMILES for 1-diethoxyphosphoryl-3,3,3-trifluoroprop-1-yne is CCOP(=O)(C#CC(F)(F)F)OCC.
What is the InChIKey of 1-diethoxyphosphoryl-3,3,3-trifluoroprop-1-yne?
The InChIKey is KSPDHXSREUTSBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3O3P/c1-3-12-14(11,13-4-2)6-5-7(8,9)10/h3-4H2,1-2H3.
What are the key properties of 1-diethoxyphosphoryl-3,3,3-trifluoroprop-1-yne?
1-diethoxyphosphoryl-3,3,3-trifluoroprop-1-yne has a molecular weight of 230.12 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diethoxyphosphoryl-3,3,3-trifluoroprop-1-yne is sourced from PubChem (CID 11009757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).