diethyl [4-formyl-2-(trifluoromethyl)phenyl] phosphate

C12H14F3O5P — CID 153436835

IUPACdiethyl [4-formyl-2-(trifluoromethyl)phenyl] phosphate
SMILESCCOP(=O)(OCC)Oc1ccc(C=O)cc1C(F)(F)F
InChIInChI=1S/C12H14F3O5P/c1-3-18-21(17,19-4-2)20-11-6-5-9(8-16)7-10(11)12(13,14)15/h5-8H,3-4H2,1-2H3
InChIKeySEACQZUILHBDKJ-UHFFFAOYSA-N
MW326.21 g/mol
LogP4.08
Rot. Bonds7

About diethyl [4-formyl-2-(trifluoromethyl)phenyl] phosphate

diethyl [4-formyl-2-(trifluoromethyl)phenyl] phosphate (PubChem CID 153436835) has the molecular formula C12H14F3O5P and a molecular weight of 326.21 g/mol. Its IUPAC name is diethyl [4-formyl-2-(trifluoromethyl)phenyl] phosphate.

Molecular Properties

Compound Namediethyl [4-formyl-2-(trifluoromethyl)phenyl] phosphate
PubChem CID153436835
Molecular FormulaC12H14F3O5P
Molecular Weight326.21 g/mol
Exact Mass326.05
IUPAC Namediethyl [4-formyl-2-(trifluoromethyl)phenyl] phosphate
SMILESCCOP(=O)(OCC)Oc1ccc(C=O)cc1C(F)(F)F
InChIInChI=1S/C12H14F3O5P/c1-3-18-21(17,19-4-2)20-11-6-5-9(8-16)7-10(11)12(13,14)15/h5-8H,3-4H2,1-2H3
InChIKeySEACQZUILHBDKJ-UHFFFAOYSA-N
XLogP4.08
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.21
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-formyl-2-(trifluoromethyl)phenyl] dihydrogen phosphate
CID 139533143
4-pentoxy-3-(trifluoromethyl)benzaldehyde
CID 55218912
4-(3-methoxypropoxy)-3-(trifluoromethyl)benzaldehyde
CID 63320520
3-[4-formyl-2-(trifluoromethyl)phenoxy]-N,N-dimethylpropanamide
CID 63320392
diethyl (4-formylphenyl) phosphate
CID 10539111
N-ethyl-2-[4-formyl-2-(trifluoromethyl)phenoxy]acetamide
CID 55205672
4-(2-hydroxyethoxy)-3-(trifluoromethyl)benzaldehyde
CID 63320389
4-[[4-(fluoromethyl)phenyl]methoxy]-3-(trifluoromethyl)benzaldehyde
CID 89022635
4-(difluoromethoxy)-3-(trifluoromethyl)benzaldehyde
CID 63320783
methyl 2-[4-formyl-2-(trifluoromethyl)phenoxy]acetate
CID 63320737
4-(4-hydroxybutoxy)-3-(trifluoromethyl)benzaldehyde
CID 63320609
2-[4-formyl-2-(trifluoromethyl)phenoxy]acetamide
CID 63320694

Frequently Asked Questions

What is the IUPAC name of diethyl [4-formyl-2-(trifluoromethyl)phenyl] phosphate?
The IUPAC name of diethyl [4-formyl-2-(trifluoromethyl)phenyl] phosphate (CID 153436835) is diethyl [4-formyl-2-(trifluoromethyl)phenyl] phosphate.
What is the SMILES notation for diethyl [4-formyl-2-(trifluoromethyl)phenyl] phosphate?
The canonical SMILES for diethyl [4-formyl-2-(trifluoromethyl)phenyl] phosphate is CCOP(=O)(OCC)Oc1ccc(C=O)cc1C(F)(F)F.
What is the InChIKey of diethyl [4-formyl-2-(trifluoromethyl)phenyl] phosphate?
The InChIKey is SEACQZUILHBDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3O5P/c1-3-18-21(17,19-4-2)20-11-6-5-9(8-16)7-10(11)12(13,14)15/h5-8H,3-4H2,1-2H3.
What are the key properties of diethyl [4-formyl-2-(trifluoromethyl)phenyl] phosphate?
diethyl [4-formyl-2-(trifluoromethyl)phenyl] phosphate has a molecular weight of 326.21 g/mol, XLogP of 4.08, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl [4-formyl-2-(trifluoromethyl)phenyl] phosphate is sourced from PubChem (CID 153436835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).