diethyl 2,2,2-trifluoroethyl phosphate

C6H12F3O4P — CID 13368233

IUPACdiethyl 2,2,2-trifluoroethyl phosphate
SMILESCCOP(=O)(OCC)OCC(F)(F)F
InChIInChI=1S/C6H12F3O4P/c1-3-11-14(10,12-4-2)13-5-6(7,8)9/h3-5H2,1-2H3
InChIKeyWYNXVQNSULXUAM-UHFFFAOYSA-N
MW236.13 g/mol
LogP2.75
Rot. Bonds6

About diethyl 2,2,2-trifluoroethyl phosphate

diethyl 2,2,2-trifluoroethyl phosphate (PubChem CID 13368233) has the molecular formula C6H12F3O4P and a molecular weight of 236.13 g/mol. Its IUPAC name is diethyl 2,2,2-trifluoroethyl phosphate.

Molecular Properties

Compound Namediethyl 2,2,2-trifluoroethyl phosphate
PubChem CID13368233
Molecular FormulaC6H12F3O4P
Molecular Weight236.13 g/mol
Exact Mass236.04
IUPAC Namediethyl 2,2,2-trifluoroethyl phosphate
SMILESCCOP(=O)(OCC)OCC(F)(F)F
InChIInChI=1S/C6H12F3O4P/c1-3-11-14(10,12-4-2)13-5-6(7,8)9/h3-5H2,1-2H3
InChIKeyWYNXVQNSULXUAM-UHFFFAOYSA-N
XLogP2.75
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.13
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2,2,2-trifluoroethyl phosphate?
The IUPAC name of diethyl 2,2,2-trifluoroethyl phosphate (CID 13368233) is diethyl 2,2,2-trifluoroethyl phosphate.
What is the SMILES notation for diethyl 2,2,2-trifluoroethyl phosphate?
The canonical SMILES for diethyl 2,2,2-trifluoroethyl phosphate is CCOP(=O)(OCC)OCC(F)(F)F.
What is the InChIKey of diethyl 2,2,2-trifluoroethyl phosphate?
The InChIKey is WYNXVQNSULXUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12F3O4P/c1-3-11-14(10,12-4-2)13-5-6(7,8)9/h3-5H2,1-2H3.
What are the key properties of diethyl 2,2,2-trifluoroethyl phosphate?
diethyl 2,2,2-trifluoroethyl phosphate has a molecular weight of 236.13 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,2,2-trifluoroethyl phosphate is sourced from PubChem (CID 13368233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).