4-(dimethoxyphosphorylmethyl)-3-(trifluoromethyl)benzoate

C11H11F3O5P- — CID 154001372

IUPAC4-(dimethoxyphosphorylmethyl)-3-(trifluoromethyl)benzoate
SMILESCOP(=O)(Cc1ccc(C(=O)[O-])cc1C(F)(F)F)OC
InChIInChI=1S/C11H12F3O5P/c1-18-20(17,19-2)6-8-4-3-7(10(15)16)5-9(8)11(12,13)14/h3-5H,6H2,1-2H3,(H,15,16)/p-1
InChIKeyIIENUUAEODKUPU-UHFFFAOYSA-M
MW311.17 g/mol
LogP2.05
Rot. Bonds5

About 4-(dimethoxyphosphorylmethyl)-3-(trifluoromethyl)benzoate

4-(dimethoxyphosphorylmethyl)-3-(trifluoromethyl)benzoate (PubChem CID 154001372) has the molecular formula C11H11F3O5P- and a molecular weight of 311.17 g/mol. Its IUPAC name is 4-(dimethoxyphosphorylmethyl)-3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name4-(dimethoxyphosphorylmethyl)-3-(trifluoromethyl)benzoate
PubChem CID154001372
Molecular FormulaC11H11F3O5P-
Molecular Weight311.17 g/mol
Exact Mass311.03
IUPAC Name4-(dimethoxyphosphorylmethyl)-3-(trifluoromethyl)benzoate
SMILESCOP(=O)(Cc1ccc(C(=O)[O-])cc1C(F)(F)F)OC
InChIInChI=1S/C11H12F3O5P/c1-18-20(17,19-2)6-8-4-3-7(10(15)16)5-9(8)11(12,13)14/h3-5H,6H2,1-2H3,(H,15,16)/p-1
InChIKeyIIENUUAEODKUPU-UHFFFAOYSA-M
XLogP2.05
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.17
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-3-(trifluoromethyl)benzoate
CID 6921666
4-[ethyl(dimethyl)azaniumyl]-3-(trifluoromethyl)benzoate
CID 162543975
4-(bromomethyl)-3-(trifluoromethyl)benzoic acid
CID 23145893
4-[(dimethylamino)methyl]-3-(trifluoromethyl)benzoic acid
CID 68848835
4-(methylaminomethyl)-3-(trifluoromethyl)benzoic acid
CID 117219352
2-bromo-1-[4-ethyl-3-(trifluoromethyl)phenyl]ethanone
CID 91882617
1-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]propan-1-one
CID 118854855
4-(3-methoxypropoxy)-3-(trifluoromethyl)benzoic acid
CID 55206438
N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-4-methylbenzamide
CID 163867885
1-[3-(methoxymethyl)-4-(trifluoromethyl)phenyl]ethanone
CID 163987983
1-[4-methoxy-3-(trifluoromethyl)phenyl]-2-methylpropan-1-one
CID 146008941
2-(dimethoxyphosphorylmethyl)benzenethiol
CID 14265948

Frequently Asked Questions

What is the IUPAC name of 4-(dimethoxyphosphorylmethyl)-3-(trifluoromethyl)benzoate?
The IUPAC name of 4-(dimethoxyphosphorylmethyl)-3-(trifluoromethyl)benzoate (CID 154001372) is 4-(dimethoxyphosphorylmethyl)-3-(trifluoromethyl)benzoate.
What is the SMILES notation for 4-(dimethoxyphosphorylmethyl)-3-(trifluoromethyl)benzoate?
The canonical SMILES for 4-(dimethoxyphosphorylmethyl)-3-(trifluoromethyl)benzoate is COP(=O)(Cc1ccc(C(=O)[O-])cc1C(F)(F)F)OC.
What is the InChIKey of 4-(dimethoxyphosphorylmethyl)-3-(trifluoromethyl)benzoate?
The InChIKey is IIENUUAEODKUPU-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H12F3O5P/c1-18-20(17,19-2)6-8-4-3-7(10(15)16)5-9(8)11(12,13)14/h3-5H,6H2,1-2H3,(H,15,16)/p-1.
What are the key properties of 4-(dimethoxyphosphorylmethyl)-3-(trifluoromethyl)benzoate?
4-(dimethoxyphosphorylmethyl)-3-(trifluoromethyl)benzoate has a molecular weight of 311.17 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethoxyphosphorylmethyl)-3-(trifluoromethyl)benzoate is sourced from PubChem (CID 154001372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).