2-diethoxyphosphoryl-1,1,1-trifluoro-2-(trifluoromethyl)butane

C9H15F6O3P — CID 12757472

IUPAC2-diethoxyphosphoryl-1,1,1-trifluoro-2-(trifluoromethyl)butane
SMILESCCOP(=O)(OCC)C(CC)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H15F6O3P/c1-4-7(8(10,11)12,9(13,14)15)19(16,17-5-2)18-6-3/h4-6H2,1-3H3
InChIKeyJXGGXYFVIYDDMX-UHFFFAOYSA-N
MW316.18 g/mol
LogP4.53
Rot. Bonds6

About 2-diethoxyphosphoryl-1,1,1-trifluoro-2-(trifluoromethyl)butane

2-diethoxyphosphoryl-1,1,1-trifluoro-2-(trifluoromethyl)butane (PubChem CID 12757472) has the molecular formula C9H15F6O3P and a molecular weight of 316.18 g/mol. Its IUPAC name is 2-diethoxyphosphoryl-1,1,1-trifluoro-2-(trifluoromethyl)butane.

Molecular Properties

Compound Name2-diethoxyphosphoryl-1,1,1-trifluoro-2-(trifluoromethyl)butane
PubChem CID12757472
Molecular FormulaC9H15F6O3P
Molecular Weight316.18 g/mol
Exact Mass316.07
IUPAC Name2-diethoxyphosphoryl-1,1,1-trifluoro-2-(trifluoromethyl)butane
SMILESCCOP(=O)(OCC)C(CC)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H15F6O3P/c1-4-7(8(10,11)12,9(13,14)15)19(16,17-5-2)18-6-3/h4-6H2,1-3H3
InChIKeyJXGGXYFVIYDDMX-UHFFFAOYSA-N
XLogP4.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.18
LogP ≤ 54.53
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 2-diethoxyphosphoryl-1,1,1-trifluoro-2-(trifluoromethyl)butane?
The IUPAC name of 2-diethoxyphosphoryl-1,1,1-trifluoro-2-(trifluoromethyl)butane (CID 12757472) is 2-diethoxyphosphoryl-1,1,1-trifluoro-2-(trifluoromethyl)butane.
What is the SMILES notation for 2-diethoxyphosphoryl-1,1,1-trifluoro-2-(trifluoromethyl)butane?
The canonical SMILES for 2-diethoxyphosphoryl-1,1,1-trifluoro-2-(trifluoromethyl)butane is CCOP(=O)(OCC)C(CC)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-diethoxyphosphoryl-1,1,1-trifluoro-2-(trifluoromethyl)butane?
The InChIKey is JXGGXYFVIYDDMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F6O3P/c1-4-7(8(10,11)12,9(13,14)15)19(16,17-5-2)18-6-3/h4-6H2,1-3H3.
What are the key properties of 2-diethoxyphosphoryl-1,1,1-trifluoro-2-(trifluoromethyl)butane?
2-diethoxyphosphoryl-1,1,1-trifluoro-2-(trifluoromethyl)butane has a molecular weight of 316.18 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diethoxyphosphoryl-1,1,1-trifluoro-2-(trifluoromethyl)butane is sourced from PubChem (CID 12757472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).