5-nitro-2-[[2-nitro-4-(trifluoromethyl)phenoxy]methyl]-1H-imidazole

C11H7F3N4O5 — CID 88831829

IUPAC5-nitro-2-[[2-nitro-4-(trifluoromethyl)phenoxy]methyl]-1H-imidazole
SMILESO=[N+]([O-])c1cnc(COc2ccc(C(F)(F)F)cc2[N+](=O)[O-])[nH]1
InChIInChI=1S/C11H7F3N4O5/c12-11(13,14)6-1-2-8(7(3-6)17(19)20)23-5-9-15-4-10(16-9)18(21)22/h1-4H,5H2,(H,15,16)
InChIKeyCFHHAWXDHMVJHU-UHFFFAOYSA-N
MW332.19 g/mol
LogP2.82
Rot. Bonds5

About 5-nitro-2-[[2-nitro-4-(trifluoromethyl)phenoxy]methyl]-1H-imidazole

5-nitro-2-[[2-nitro-4-(trifluoromethyl)phenoxy]methyl]-1H-imidazole (PubChem CID 88831829) has the molecular formula C11H7F3N4O5 and a molecular weight of 332.19 g/mol. Its IUPAC name is 5-nitro-2-[[2-nitro-4-(trifluoromethyl)phenoxy]methyl]-1H-imidazole.

Molecular Properties

Compound Name5-nitro-2-[[2-nitro-4-(trifluoromethyl)phenoxy]methyl]-1H-imidazole
PubChem CID88831829
Molecular FormulaC11H7F3N4O5
Molecular Weight332.19 g/mol
Exact Mass332.04
IUPAC Name5-nitro-2-[[2-nitro-4-(trifluoromethyl)phenoxy]methyl]-1H-imidazole
SMILESO=[N+]([O-])c1cnc(COc2ccc(C(F)(F)F)cc2[N+](=O)[O-])[nH]1
InChIInChI=1S/C11H7F3N4O5/c12-11(13,14)6-1-2-8(7(3-6)17(19)20)23-5-9-15-4-10(16-9)18(21)22/h1-4H,5H2,(H,15,16)
InChIKeyCFHHAWXDHMVJHU-UHFFFAOYSA-N
XLogP2.82
TPSA124.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.19
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-5-[[2-nitro-4-(trifluoromethyl)phenoxy]methyl]-1,3,4-oxadiazole
CID 84600287
2-methyl-3-[2-nitro-4-(trifluoromethyl)phenoxy]propan-1-amine
CID 82000597
3-[2-nitro-4-(trifluoromethyl)phenoxy]propanenitrile
CID 82000446
2-[[2-nitro-4-(trifluoromethyl)phenoxy]methyl]oxirane
CID 82007824
2-[[2-nitro-4-(trifluoromethyl)phenoxy]methyl]prop-2-en-1-amine
CID 103067417
5-chloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]pyridine
CID 82000164
1-[2-[2-nitro-4-(trifluoromethyl)phenoxy]ethyl]pyrazole
CID 86788095
2-[2-nitro-4-(trifluoromethyl)phenoxy]propanamide
CID 82000895
ethyl [2-nitro-4-(trifluoromethyl)phenyl] carbonate
CID 30329
1-nitro-2-phenylmethoxy-4-(trifluoromethyl)benzene
CID 15054011
3,5-dichloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzaldehyde
CID 4770149
1-nitro-2-[[4-(trifluoromethyl)phenyl]methoxy]benzene
CID 18551352

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-[[2-nitro-4-(trifluoromethyl)phenoxy]methyl]-1H-imidazole?
The IUPAC name of 5-nitro-2-[[2-nitro-4-(trifluoromethyl)phenoxy]methyl]-1H-imidazole (CID 88831829) is 5-nitro-2-[[2-nitro-4-(trifluoromethyl)phenoxy]methyl]-1H-imidazole.
What is the SMILES notation for 5-nitro-2-[[2-nitro-4-(trifluoromethyl)phenoxy]methyl]-1H-imidazole?
The canonical SMILES for 5-nitro-2-[[2-nitro-4-(trifluoromethyl)phenoxy]methyl]-1H-imidazole is O=[N+]([O-])c1cnc(COc2ccc(C(F)(F)F)cc2[N+](=O)[O-])[nH]1.
What is the InChIKey of 5-nitro-2-[[2-nitro-4-(trifluoromethyl)phenoxy]methyl]-1H-imidazole?
The InChIKey is CFHHAWXDHMVJHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N4O5/c12-11(13,14)6-1-2-8(7(3-6)17(19)20)23-5-9-15-4-10(16-9)18(21)22/h1-4H,5H2,(H,15,16).
What are the key properties of 5-nitro-2-[[2-nitro-4-(trifluoromethyl)phenoxy]methyl]-1H-imidazole?
5-nitro-2-[[2-nitro-4-(trifluoromethyl)phenoxy]methyl]-1H-imidazole has a molecular weight of 332.19 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-[[2-nitro-4-(trifluoromethyl)phenoxy]methyl]-1H-imidazole is sourced from PubChem (CID 88831829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).