1-[ethoxy(2,2,2-trifluoroethoxy)phosphoryl]butane

C8H16F3O3P — CID 91570493

IUPAC1-[ethoxy(2,2,2-trifluoroethoxy)phosphoryl]butane
SMILESCCCCP(=O)(OCC)OCC(F)(F)F
InChIInChI=1S/C8H16F3O3P/c1-3-5-6-15(12,13-4-2)14-7-8(9,10)11/h3-7H2,1-2H3
InChIKeyQAOKCCDIPZHDOC-UHFFFAOYSA-N
MW248.18 g/mol
LogP3.60
Rot. Bonds7

About 1-[ethoxy(2,2,2-trifluoroethoxy)phosphoryl]butane

1-[ethoxy(2,2,2-trifluoroethoxy)phosphoryl]butane (PubChem CID 91570493) has the molecular formula C8H16F3O3P and a molecular weight of 248.18 g/mol. Its IUPAC name is 1-[ethoxy(2,2,2-trifluoroethoxy)phosphoryl]butane.

Molecular Properties

Compound Name1-[ethoxy(2,2,2-trifluoroethoxy)phosphoryl]butane
PubChem CID91570493
Molecular FormulaC8H16F3O3P
Molecular Weight248.18 g/mol
Exact Mass248.08
IUPAC Name1-[ethoxy(2,2,2-trifluoroethoxy)phosphoryl]butane
SMILESCCCCP(=O)(OCC)OCC(F)(F)F
InChIInChI=1S/C8H16F3O3P/c1-3-5-6-15(12,13-4-2)14-7-8(9,10)11/h3-7H2,1-2H3
InChIKeyQAOKCCDIPZHDOC-UHFFFAOYSA-N
XLogP3.60
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.18
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[ethoxy(2,2,2-trifluoroethoxy)phosphoryl]butane?
The IUPAC name of 1-[ethoxy(2,2,2-trifluoroethoxy)phosphoryl]butane (CID 91570493) is 1-[ethoxy(2,2,2-trifluoroethoxy)phosphoryl]butane.
What is the SMILES notation for 1-[ethoxy(2,2,2-trifluoroethoxy)phosphoryl]butane?
The canonical SMILES for 1-[ethoxy(2,2,2-trifluoroethoxy)phosphoryl]butane is CCCCP(=O)(OCC)OCC(F)(F)F.
What is the InChIKey of 1-[ethoxy(2,2,2-trifluoroethoxy)phosphoryl]butane?
The InChIKey is QAOKCCDIPZHDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16F3O3P/c1-3-5-6-15(12,13-4-2)14-7-8(9,10)11/h3-7H2,1-2H3.
What are the key properties of 1-[ethoxy(2,2,2-trifluoroethoxy)phosphoryl]butane?
1-[ethoxy(2,2,2-trifluoroethoxy)phosphoryl]butane has a molecular weight of 248.18 g/mol, XLogP of 3.60, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[ethoxy(2,2,2-trifluoroethoxy)phosphoryl]butane is sourced from PubChem (CID 91570493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).