3-diethoxyphosphoryl-1,1,1-trifluorobutan-2-one

C8H14F3O4P — CID 11850409

IUPAC3-diethoxyphosphoryl-1,1,1-trifluorobutan-2-one
SMILESCCOP(=O)(OCC)C(C)C(=O)C(F)(F)F
InChIInChI=1S/C8H14F3O4P/c1-4-14-16(13,15-5-2)6(3)7(12)8(9,10)11/h6H,4-5H2,1-3H3
InChIKeyWJMPZUIEOXLFKK-UHFFFAOYSA-N
MW262.16 g/mol
LogP2.77
Rot. Bonds6

About 3-diethoxyphosphoryl-1,1,1-trifluorobutan-2-one

3-diethoxyphosphoryl-1,1,1-trifluorobutan-2-one (PubChem CID 11850409) has the molecular formula C8H14F3O4P and a molecular weight of 262.16 g/mol. Its IUPAC name is 3-diethoxyphosphoryl-1,1,1-trifluorobutan-2-one.

Molecular Properties

Compound Name3-diethoxyphosphoryl-1,1,1-trifluorobutan-2-one
PubChem CID11850409
Molecular FormulaC8H14F3O4P
Molecular Weight262.16 g/mol
Exact Mass262.06
IUPAC Name3-diethoxyphosphoryl-1,1,1-trifluorobutan-2-one
SMILESCCOP(=O)(OCC)C(C)C(=O)C(F)(F)F
InChIInChI=1S/C8H14F3O4P/c1-4-14-16(13,15-5-2)6(3)7(12)8(9,10)11/h6H,4-5H2,1-3H3
InChIKeyWJMPZUIEOXLFKK-UHFFFAOYSA-N
XLogP2.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.16
LogP ≤ 52.77
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 3-diethoxyphosphoryl-1,1,1-trifluorobutan-2-one?
The IUPAC name of 3-diethoxyphosphoryl-1,1,1-trifluorobutan-2-one (CID 11850409) is 3-diethoxyphosphoryl-1,1,1-trifluorobutan-2-one.
What is the SMILES notation for 3-diethoxyphosphoryl-1,1,1-trifluorobutan-2-one?
The canonical SMILES for 3-diethoxyphosphoryl-1,1,1-trifluorobutan-2-one is CCOP(=O)(OCC)C(C)C(=O)C(F)(F)F.
What is the InChIKey of 3-diethoxyphosphoryl-1,1,1-trifluorobutan-2-one?
The InChIKey is WJMPZUIEOXLFKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3O4P/c1-4-14-16(13,15-5-2)6(3)7(12)8(9,10)11/h6H,4-5H2,1-3H3.
What are the key properties of 3-diethoxyphosphoryl-1,1,1-trifluorobutan-2-one?
3-diethoxyphosphoryl-1,1,1-trifluorobutan-2-one has a molecular weight of 262.16 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-diethoxyphosphoryl-1,1,1-trifluorobutan-2-one is sourced from PubChem (CID 11850409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).