4-diethoxyphosphoryl-1-(4-nitrophenyl)-5-(trifluoromethyl)imidazole

C14H15F3N3O5P — CID 10905281

IUPAC4-diethoxyphosphoryl-1-(4-nitrophenyl)-5-(trifluoromethyl)imidazole
SMILESCCOP(=O)(OCC)c1ncn(-c2ccc([N+](=O)[O-])cc2)c1C(F)(F)F
InChIInChI=1S/C14H15F3N3O5P/c1-3-24-26(23,25-4-2)13-12(14(15,16)17)19(9-18-13)10-5-7-11(8-6-10)20(21)22/h5-9H,3-4H2,1-2H3
InChIKeySXPKJXYFMTWQBN-UHFFFAOYSA-N
MW393.26 g/mol
LogP3.69
Rot. Bonds7

About 4-diethoxyphosphoryl-1-(4-nitrophenyl)-5-(trifluoromethyl)imidazole

4-diethoxyphosphoryl-1-(4-nitrophenyl)-5-(trifluoromethyl)imidazole (PubChem CID 10905281) has the molecular formula C14H15F3N3O5P and a molecular weight of 393.26 g/mol. Its IUPAC name is 4-diethoxyphosphoryl-1-(4-nitrophenyl)-5-(trifluoromethyl)imidazole.

Molecular Properties

Compound Name4-diethoxyphosphoryl-1-(4-nitrophenyl)-5-(trifluoromethyl)imidazole
PubChem CID10905281
Molecular FormulaC14H15F3N3O5P
Molecular Weight393.26 g/mol
Exact Mass393.07
IUPAC Name4-diethoxyphosphoryl-1-(4-nitrophenyl)-5-(trifluoromethyl)imidazole
SMILESCCOP(=O)(OCC)c1ncn(-c2ccc([N+](=O)[O-])cc2)c1C(F)(F)F
InChIInChI=1S/C14H15F3N3O5P/c1-3-24-26(23,25-4-2)13-12(14(15,16)17)19(9-18-13)10-5-7-11(8-6-10)20(21)22/h5-9H,3-4H2,1-2H3
InChIKeySXPKJXYFMTWQBN-UHFFFAOYSA-N
XLogP3.69
TPSA96.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.26
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 2737215
3-ethoxy-1-(4-nitrophenyl)-1,2,4-triazole
CID 10105417
4-[[ethoxy(methyl)phosphoryl]oxymethyl]-1-(4-nitrophenyl)triazole
CID 138377089
1-bromo-4-nitrobenzene;diethoxy(oxo)phosphanium;1-diethoxyphosphoryl-4-nitrobenzene;methane
CID 161058495
2-diethoxyphosphoryl-1-methyl-4-nitrobenzene
CID 166610076
(2S)-2-chloro-2-diethoxyphosphoryl-2-fluoro-1-(4-nitrophenyl)ethanone
CID 102443395
3-diethoxyphosphoryl-8-iodo-7-methyl-4-(4-nitrophenyl)pyrazolo[5,1-c][1,2,4]triazine
CID 15401278
1-(4-nitrophenyl)pyrimidin-2-one
CID 59260079
1-diethoxyphosphorylsulfanyl-4-nitrobenzene
CID 3032440
1-[(1S)-1-diethoxyphosphorylethyl]-4-nitrobenzene
CID 87339294
1-diethoxyphosphoryl-3-nitrobenzene
CID 11737034
2-methyl-1-(4-nitrophenyl)-5-(trifluoromethyl)imidazole
CID 22989693

Frequently Asked Questions

What is the IUPAC name of 4-diethoxyphosphoryl-1-(4-nitrophenyl)-5-(trifluoromethyl)imidazole?
The IUPAC name of 4-diethoxyphosphoryl-1-(4-nitrophenyl)-5-(trifluoromethyl)imidazole (CID 10905281) is 4-diethoxyphosphoryl-1-(4-nitrophenyl)-5-(trifluoromethyl)imidazole.
What is the SMILES notation for 4-diethoxyphosphoryl-1-(4-nitrophenyl)-5-(trifluoromethyl)imidazole?
The canonical SMILES for 4-diethoxyphosphoryl-1-(4-nitrophenyl)-5-(trifluoromethyl)imidazole is CCOP(=O)(OCC)c1ncn(-c2ccc([N+](=O)[O-])cc2)c1C(F)(F)F.
What is the InChIKey of 4-diethoxyphosphoryl-1-(4-nitrophenyl)-5-(trifluoromethyl)imidazole?
The InChIKey is SXPKJXYFMTWQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N3O5P/c1-3-24-26(23,25-4-2)13-12(14(15,16)17)19(9-18-13)10-5-7-11(8-6-10)20(21)22/h5-9H,3-4H2,1-2H3.
What are the key properties of 4-diethoxyphosphoryl-1-(4-nitrophenyl)-5-(trifluoromethyl)imidazole?
4-diethoxyphosphoryl-1-(4-nitrophenyl)-5-(trifluoromethyl)imidazole has a molecular weight of 393.26 g/mol, XLogP of 3.69, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-diethoxyphosphoryl-1-(4-nitrophenyl)-5-(trifluoromethyl)imidazole is sourced from PubChem (CID 10905281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).