2-dimethoxyphosphoryl-1-[3-fluoro-2-(trifluoromethyl)phenyl]ethanone

C11H11F4O4P — CID 86609913

IUPAC2-dimethoxyphosphoryl-1-[3-fluoro-2-(trifluoromethyl)phenyl]ethanone
SMILESCOP(=O)(CC(=O)c1cccc(F)c1C(F)(F)F)OC
InChIInChI=1S/C11H11F4O4P/c1-18-20(17,19-2)6-9(16)7-4-3-5-8(12)10(7)11(13,14)15/h3-5H,6H2,1-2H3
InChIKeyLBTDDGJKCODSKE-UHFFFAOYSA-N
MW314.17 g/mol
LogP3.51
Rot. Bonds5

About 2-dimethoxyphosphoryl-1-[3-fluoro-2-(trifluoromethyl)phenyl]ethanone

2-dimethoxyphosphoryl-1-[3-fluoro-2-(trifluoromethyl)phenyl]ethanone (PubChem CID 86609913) has the molecular formula C11H11F4O4P and a molecular weight of 314.17 g/mol. Its IUPAC name is 2-dimethoxyphosphoryl-1-[3-fluoro-2-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-dimethoxyphosphoryl-1-[3-fluoro-2-(trifluoromethyl)phenyl]ethanone
PubChem CID86609913
Molecular FormulaC11H11F4O4P
Molecular Weight314.17 g/mol
Exact Mass314.03
IUPAC Name2-dimethoxyphosphoryl-1-[3-fluoro-2-(trifluoromethyl)phenyl]ethanone
SMILESCOP(=O)(CC(=O)c1cccc(F)c1C(F)(F)F)OC
InChIInChI=1S/C11H11F4O4P/c1-18-20(17,19-2)6-9(16)7-4-3-5-8(12)10(7)11(13,14)15/h3-5H,6H2,1-2H3
InChIKeyLBTDDGJKCODSKE-UHFFFAOYSA-N
XLogP3.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.17
LogP ≤ 53.51
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

[2-[3-fluoro-2-(trifluoromethyl)phenyl]-2-oxoethyl] acetate
CID 146009007
2-ethyl-1-[3-fluoro-2-(trifluoromethyl)phenyl]butan-1-one
CID 146009023
3-fluoro-2-(trifluoromethyl)benzamide
CID 2774778
1-[3-fluoro-2-(trifluoromethyl)phenyl]-3-phenylpropan-1-one
CID 146009039
1-[3-fluoro-2-(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)ethanone
CID 170862183
2-dimethoxyphosphoryl-1-(4-fluorophenyl)ethanone
CID 11149268
2,2,2-trichloro-1-[3-fluoro-2-(trifluoromethyl)phenyl]ethanone
CID 146009003
3-fluoro-N-methyl-2-(trifluoromethyl)benzohydrazide
CID 178112374
[1-[3-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-oxopropan-2-yl] acetate
CID 146009028
1-[3-methoxy-2-(trifluoromethyl)phenyl]propan-1-one
CID 134627051
3-amino-1-[2-(1,1-difluoroethyl)-3-methoxyphenyl]propan-1-one
CID 117359478
2,2,3,3,4,4,5,5,5-nonafluoro-1-[3-fluoro-2-(trifluoromethyl)phenyl]pentan-1-one
CID 146009000

Frequently Asked Questions

What is the IUPAC name of 2-dimethoxyphosphoryl-1-[3-fluoro-2-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 2-dimethoxyphosphoryl-1-[3-fluoro-2-(trifluoromethyl)phenyl]ethanone (CID 86609913) is 2-dimethoxyphosphoryl-1-[3-fluoro-2-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 2-dimethoxyphosphoryl-1-[3-fluoro-2-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 2-dimethoxyphosphoryl-1-[3-fluoro-2-(trifluoromethyl)phenyl]ethanone is COP(=O)(CC(=O)c1cccc(F)c1C(F)(F)F)OC.
What is the InChIKey of 2-dimethoxyphosphoryl-1-[3-fluoro-2-(trifluoromethyl)phenyl]ethanone?
The InChIKey is LBTDDGJKCODSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F4O4P/c1-18-20(17,19-2)6-9(16)7-4-3-5-8(12)10(7)11(13,14)15/h3-5H,6H2,1-2H3.
What are the key properties of 2-dimethoxyphosphoryl-1-[3-fluoro-2-(trifluoromethyl)phenyl]ethanone?
2-dimethoxyphosphoryl-1-[3-fluoro-2-(trifluoromethyl)phenyl]ethanone has a molecular weight of 314.17 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dimethoxyphosphoryl-1-[3-fluoro-2-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 86609913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).