4-nitro-1-[[4-(trifluoromethoxy)phenyl]methyl]imidazole

C11H8F3N3O3 — CID 59103037

IUPAC4-nitro-1-[[4-(trifluoromethoxy)phenyl]methyl]imidazole
SMILESO=[N+]([O-])c1cn(Cc2ccc(OC(F)(F)F)cc2)cn1
InChIInChI=1S/C11H8F3N3O3/c12-11(13,14)20-9-3-1-8(2-4-9)5-16-6-10(15-7-16)17(18)19/h1-4,6-7H,5H2
InChIKeyOTMXBKIPDWCOQX-UHFFFAOYSA-N
MW287.20 g/mol
LogP2.74
Rot. Bonds4

About 4-nitro-1-[[4-(trifluoromethoxy)phenyl]methyl]imidazole

4-nitro-1-[[4-(trifluoromethoxy)phenyl]methyl]imidazole (PubChem CID 59103037) has the molecular formula C11H8F3N3O3 and a molecular weight of 287.20 g/mol. Its IUPAC name is 4-nitro-1-[[4-(trifluoromethoxy)phenyl]methyl]imidazole.

Molecular Properties

Compound Name4-nitro-1-[[4-(trifluoromethoxy)phenyl]methyl]imidazole
PubChem CID59103037
Molecular FormulaC11H8F3N3O3
Molecular Weight287.20 g/mol
Exact Mass287.05
IUPAC Name4-nitro-1-[[4-(trifluoromethoxy)phenyl]methyl]imidazole
SMILESO=[N+]([O-])c1cn(Cc2ccc(OC(F)(F)F)cc2)cn1
InChIInChI=1S/C11H8F3N3O3/c12-11(13,14)20-9-3-1-8(2-4-9)5-16-6-10(15-7-16)17(18)19/h1-4,6-7H,5H2
InChIKeyOTMXBKIPDWCOQX-UHFFFAOYSA-N
XLogP2.74
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.20
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-chloro-5-[(4-nitroimidazol-1-yl)methyl]pyridine
CID 24696081
2-[1-[[4-(trifluoromethoxy)phenyl]methyl]imidazol-4-yl]ethanamine
CID 79982620
4-[(4-nitroimidazol-1-yl)methyl]benzohydrazide
CID 63578461
N,N-dimethyl-4-nitro-1-[[4-(trifluoromethoxy)phenyl]methyl]imidazole-2-carboxamide
CID 134157120
1-[(4-methoxy-3-nitrophenyl)methyl]-4-nitroimidazole
CID 1424792
methyl 2-[4-[(4-nitroimidazol-1-yl)methyl]phenyl]benzoate
CID 45110275
[5-[(4-nitroimidazol-1-yl)methyl]-2-pyridinyl]hydrazine
CID 62246722
4-(2,4-difluorophenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]imidazole
CID 12973071
4-[(4-nitroimidazol-1-yl)methyl]pyridin-2-amine
CID 62464555
1-(3-methyl-5-nitroimidazol-4-yl)-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 34059892
2-nitro-5-[4-(trifluoromethoxy)phenoxy]pyridine
CID 166056986
2-chloro-3-[(4-nitroimidazol-1-yl)methyl]pyridine
CID 62470959

Frequently Asked Questions

What is the IUPAC name of 4-nitro-1-[[4-(trifluoromethoxy)phenyl]methyl]imidazole?
The IUPAC name of 4-nitro-1-[[4-(trifluoromethoxy)phenyl]methyl]imidazole (CID 59103037) is 4-nitro-1-[[4-(trifluoromethoxy)phenyl]methyl]imidazole.
What is the SMILES notation for 4-nitro-1-[[4-(trifluoromethoxy)phenyl]methyl]imidazole?
The canonical SMILES for 4-nitro-1-[[4-(trifluoromethoxy)phenyl]methyl]imidazole is O=[N+]([O-])c1cn(Cc2ccc(OC(F)(F)F)cc2)cn1.
What is the InChIKey of 4-nitro-1-[[4-(trifluoromethoxy)phenyl]methyl]imidazole?
The InChIKey is OTMXBKIPDWCOQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3O3/c12-11(13,14)20-9-3-1-8(2-4-9)5-16-6-10(15-7-16)17(18)19/h1-4,6-7H,5H2.
What are the key properties of 4-nitro-1-[[4-(trifluoromethoxy)phenyl]methyl]imidazole?
4-nitro-1-[[4-(trifluoromethoxy)phenyl]methyl]imidazole has a molecular weight of 287.20 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-1-[[4-(trifluoromethoxy)phenyl]methyl]imidazole is sourced from PubChem (CID 59103037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).