2-(2,2,2-trifluoroethoxy)-1,3,2-benzodioxaphosphinin-4-one

C9H6F3O4P — CID 14933325

IUPAC2-(2,2,2-trifluoroethoxy)-1,3,2-benzodioxaphosphinin-4-one
SMILESO=C1OP(OCC(F)(F)F)Oc2ccccc21
InChIInChI=1S/C9H6F3O4P/c10-9(11,12)5-14-17-15-7-4-2-1-3-6(7)8(13)16-17/h1-4H,5H2
InChIKeyZPYLEVVMOLGMQK-UHFFFAOYSA-N
MW266.11 g/mol
LogP3.04
Rot. Bonds2

About 2-(2,2,2-trifluoroethoxy)-1,3,2-benzodioxaphosphinin-4-one

2-(2,2,2-trifluoroethoxy)-1,3,2-benzodioxaphosphinin-4-one (PubChem CID 14933325) has the molecular formula C9H6F3O4P and a molecular weight of 266.11 g/mol. Its IUPAC name is 2-(2,2,2-trifluoroethoxy)-1,3,2-benzodioxaphosphinin-4-one.

Molecular Properties

Compound Name2-(2,2,2-trifluoroethoxy)-1,3,2-benzodioxaphosphinin-4-one
PubChem CID14933325
Molecular FormulaC9H6F3O4P
Molecular Weight266.11 g/mol
Exact Mass266.00
IUPAC Name2-(2,2,2-trifluoroethoxy)-1,3,2-benzodioxaphosphinin-4-one
SMILESO=C1OP(OCC(F)(F)F)Oc2ccccc21
InChIInChI=1S/C9H6F3O4P/c10-9(11,12)5-14-17-15-7-4-2-1-3-6(7)8(13)16-17/h1-4H,5H2
InChIKeyZPYLEVVMOLGMQK-UHFFFAOYSA-N
XLogP3.04
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.11
LogP ≤ 53.04
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 2-(2,2,2-trifluoroethoxy)-1,3,2-benzodioxaphosphinin-4-one?
The IUPAC name of 2-(2,2,2-trifluoroethoxy)-1,3,2-benzodioxaphosphinin-4-one (CID 14933325) is 2-(2,2,2-trifluoroethoxy)-1,3,2-benzodioxaphosphinin-4-one.
What is the SMILES notation for 2-(2,2,2-trifluoroethoxy)-1,3,2-benzodioxaphosphinin-4-one?
The canonical SMILES for 2-(2,2,2-trifluoroethoxy)-1,3,2-benzodioxaphosphinin-4-one is O=C1OP(OCC(F)(F)F)Oc2ccccc21.
What is the InChIKey of 2-(2,2,2-trifluoroethoxy)-1,3,2-benzodioxaphosphinin-4-one?
The InChIKey is ZPYLEVVMOLGMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3O4P/c10-9(11,12)5-14-17-15-7-4-2-1-3-6(7)8(13)16-17/h1-4H,5H2.
What are the key properties of 2-(2,2,2-trifluoroethoxy)-1,3,2-benzodioxaphosphinin-4-one?
2-(2,2,2-trifluoroethoxy)-1,3,2-benzodioxaphosphinin-4-one has a molecular weight of 266.11 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,2-trifluoroethoxy)-1,3,2-benzodioxaphosphinin-4-one is sourced from PubChem (CID 14933325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).