1-diethoxyphosphoryl-2,2,2-trifluoroethanone

C6H10F3O4P — CID 13179229

IUPAC1-diethoxyphosphoryl-2,2,2-trifluoroethanone
SMILESCCOP(=O)(OCC)C(=O)C(F)(F)F
InChIInChI=1S/C6H10F3O4P/c1-3-12-14(11,13-4-2)5(10)6(7,8)9/h3-4H2,1-2H3
InChIKeyPGROJJAMQVDKRH-UHFFFAOYSA-N
MW234.11 g/mol
LogP2.34
Rot. Bonds5

About 1-diethoxyphosphoryl-2,2,2-trifluoroethanone

1-diethoxyphosphoryl-2,2,2-trifluoroethanone (PubChem CID 13179229) has the molecular formula C6H10F3O4P and a molecular weight of 234.11 g/mol. Its IUPAC name is 1-diethoxyphosphoryl-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-diethoxyphosphoryl-2,2,2-trifluoroethanone
PubChem CID13179229
Molecular FormulaC6H10F3O4P
Molecular Weight234.11 g/mol
Exact Mass234.03
IUPAC Name1-diethoxyphosphoryl-2,2,2-trifluoroethanone
SMILESCCOP(=O)(OCC)C(=O)C(F)(F)F
InChIInChI=1S/C6H10F3O4P/c1-3-12-14(11,13-4-2)5(10)6(7,8)9/h3-4H2,1-2H3
InChIKeyPGROJJAMQVDKRH-UHFFFAOYSA-N
XLogP2.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.11
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Phosphonic acid, (difluoromethyl)-, diethyl ester
CID 2758305
Diethyl acetylphosphonate
CID 522997
Trifluoromethylphosphonic acid diethyl ester
CID 12503717
Diethyl (2,2-difluoroethyl)phosphonate
CID 21731055
Diethyl (3,3,3-trifluoro-2-oxopropyl)phosphonate
CID 10988630
Diethyl trifluorovinylphosphonate
CID 14115299
Agn-PC-0nco3N
CID 10910399
1-Diethoxyphosphoryl-1,1-difluoroethane
CID 13736768
2-Diethoxyphosphoryl-1,1,1-trifluoro-2-methoxyethane
CID 135037093
1-Diethoxyphosphoryl-1,1-difluoropropane
CID 10013537
1-Dimethoxyphosphoryl-2,2,2-trifluoroethanone
CID 13026282
Diethoxyphosphoryl 2,2,2-trifluoroacetate
CID 10037719

Frequently Asked Questions

What is the IUPAC name of 1-diethoxyphosphoryl-2,2,2-trifluoroethanone?
The IUPAC name of 1-diethoxyphosphoryl-2,2,2-trifluoroethanone (CID 13179229) is 1-diethoxyphosphoryl-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-diethoxyphosphoryl-2,2,2-trifluoroethanone?
The canonical SMILES for 1-diethoxyphosphoryl-2,2,2-trifluoroethanone is CCOP(=O)(OCC)C(=O)C(F)(F)F.
What is the InChIKey of 1-diethoxyphosphoryl-2,2,2-trifluoroethanone?
The InChIKey is PGROJJAMQVDKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10F3O4P/c1-3-12-14(11,13-4-2)5(10)6(7,8)9/h3-4H2,1-2H3.
What are the key properties of 1-diethoxyphosphoryl-2,2,2-trifluoroethanone?
1-diethoxyphosphoryl-2,2,2-trifluoroethanone has a molecular weight of 234.11 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diethoxyphosphoryl-2,2,2-trifluoroethanone is sourced from PubChem (CID 13179229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).