1-(3-methyl-2-nitroimidazol-4-yl)-N-[4-(trifluoromethoxy)phenyl]methanimine

C12H9F3N4O3 — CID 2800933

IUPAC1-(3-methyl-2-nitroimidazol-4-yl)-N-[4-(trifluoromethoxy)phenyl]methanimine
SMILESCn1c(/C=N/c2ccc(OC(F)(F)F)cc2)cnc1[N+](=O)[O-]
InChIInChI=1S/C12H9F3N4O3/c1-18-9(7-17-11(18)19(20)21)6-16-8-2-4-10(5-3-8)22-12(13,14)15/h2-7H,1H3/b16-6+
InChIKeyYDQGJBBNCZLAPU-OMCISZLKSA-N
MW314.22 g/mol
LogP2.98
Rot. Bonds4

About 1-(3-methyl-2-nitroimidazol-4-yl)-N-[4-(trifluoromethoxy)phenyl]methanimine

1-(3-methyl-2-nitroimidazol-4-yl)-N-[4-(trifluoromethoxy)phenyl]methanimine (PubChem CID 2800933) has the molecular formula C12H9F3N4O3 and a molecular weight of 314.22 g/mol. Its IUPAC name is 1-(3-methyl-2-nitroimidazol-4-yl)-N-[4-(trifluoromethoxy)phenyl]methanimine.

Molecular Properties

Compound Name1-(3-methyl-2-nitroimidazol-4-yl)-N-[4-(trifluoromethoxy)phenyl]methanimine
PubChem CID2800933
Molecular FormulaC12H9F3N4O3
Molecular Weight314.22 g/mol
Exact Mass314.06
IUPAC Name1-(3-methyl-2-nitroimidazol-4-yl)-N-[4-(trifluoromethoxy)phenyl]methanimine
SMILESCn1c(/C=N/c2ccc(OC(F)(F)F)cc2)cnc1[N+](=O)[O-]
InChIInChI=1S/C12H9F3N4O3/c1-18-9(7-17-11(18)19(20)21)6-16-8-2-4-10(5-3-8)22-12(13,14)15/h2-7H,1H3/b16-6+
InChIKeyYDQGJBBNCZLAPU-OMCISZLKSA-N
XLogP2.98
TPSA82.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-Methoxyphenyl)-1H-imidazole
CID 82328
4-nitro-1-{4-(trifluoromethoxy)phenyl}-1H-imidazole
CID 52953342
4-[2-(4-Nitrophenoxy)ethyl]-1H-imidazole
CID 10263383
1-(4-Butoxy-phenyl)-4-methyl-1H-imidazole
CID 11172276
1-(4-Butoxy-phenyl)-5-methyl-1H-imidazole
CID 11368215
1-(4-Methoxyphenyl)-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperazine
CID 90671190
N-methyl-N-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]-4-(trifluoromethoxy)aniline
CID 127032184
N-methyl-N-[(2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl)methyl]-4-(trifluoromethoxy)aniline
CID 162655804
1-(4-methoxyphenyl)-4-nitro-1H-imidazole
CID 3003610
(E)-1-N-(3-imidazol-1-ylpropyl)-1-N'-(4-methoxyphenyl)-2-nitroethene-1,1-diamine
CID 45483748
4-nitro-1-{3-(trifluoromethoxy)phenyl}-1H-imidazole
CID 53231651
1-(2-(P-NO2Phenoxy)ethyl)imidazole
CID 13569186

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-2-nitroimidazol-4-yl)-N-[4-(trifluoromethoxy)phenyl]methanimine?
The IUPAC name of 1-(3-methyl-2-nitroimidazol-4-yl)-N-[4-(trifluoromethoxy)phenyl]methanimine (CID 2800933) is 1-(3-methyl-2-nitroimidazol-4-yl)-N-[4-(trifluoromethoxy)phenyl]methanimine.
What is the SMILES notation for 1-(3-methyl-2-nitroimidazol-4-yl)-N-[4-(trifluoromethoxy)phenyl]methanimine?
The canonical SMILES for 1-(3-methyl-2-nitroimidazol-4-yl)-N-[4-(trifluoromethoxy)phenyl]methanimine is Cn1c(/C=N/c2ccc(OC(F)(F)F)cc2)cnc1[N+](=O)[O-].
What is the InChIKey of 1-(3-methyl-2-nitroimidazol-4-yl)-N-[4-(trifluoromethoxy)phenyl]methanimine?
The InChIKey is YDQGJBBNCZLAPU-OMCISZLKSA-N. The full InChI is InChI=1S/C12H9F3N4O3/c1-18-9(7-17-11(18)19(20)21)6-16-8-2-4-10(5-3-8)22-12(13,14)15/h2-7H,1H3/b16-6+.
What are the key properties of 1-(3-methyl-2-nitroimidazol-4-yl)-N-[4-(trifluoromethoxy)phenyl]methanimine?
1-(3-methyl-2-nitroimidazol-4-yl)-N-[4-(trifluoromethoxy)phenyl]methanimine has a molecular weight of 314.22 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-2-nitroimidazol-4-yl)-N-[4-(trifluoromethoxy)phenyl]methanimine is sourced from PubChem (CID 2800933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).