1-methoxy-4,6-dinitro-2-(trifluoromethyl)benzimidazole

C9H5F3N4O5 — CID 21428399

IUPAC1-methoxy-4,6-dinitro-2-(trifluoromethyl)benzimidazole
SMILESCOn1c(C(F)(F)F)nc2c([N+](=O)[O-])cc([N+](=O)[O-])cc21
InChIInChI=1S/C9H5F3N4O5/c1-21-14-5-2-4(15(17)18)3-6(16(19)20)7(5)13-8(14)9(10,11)12/h2-3H,1H3
InChIKeyLXAYXZNUWCPCGZ-UHFFFAOYSA-N
MW306.16 g/mol
LogP1.93
Rot. Bonds3

About 1-methoxy-4,6-dinitro-2-(trifluoromethyl)benzimidazole

1-methoxy-4,6-dinitro-2-(trifluoromethyl)benzimidazole (PubChem CID 21428399) has the molecular formula C9H5F3N4O5 and a molecular weight of 306.16 g/mol. Its IUPAC name is 1-methoxy-4,6-dinitro-2-(trifluoromethyl)benzimidazole.

Molecular Properties

Compound Name1-methoxy-4,6-dinitro-2-(trifluoromethyl)benzimidazole
PubChem CID21428399
Molecular FormulaC9H5F3N4O5
Molecular Weight306.16 g/mol
Exact Mass306.02
IUPAC Name1-methoxy-4,6-dinitro-2-(trifluoromethyl)benzimidazole
SMILESCOn1c(C(F)(F)F)nc2c([N+](=O)[O-])cc([N+](=O)[O-])cc21
InChIInChI=1S/C9H5F3N4O5/c1-21-14-5-2-4(15(17)18)3-6(16(19)20)7(5)13-8(14)9(10,11)12/h2-3H,1H3
InChIKeyLXAYXZNUWCPCGZ-UHFFFAOYSA-N
XLogP1.93
TPSA113.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.16
LogP ≤ 51.93
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'}

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Related Compounds

2-[chloro(difluoro)methyl]-1-methoxy-4-nitro-6-(trifluoromethyl)benzimidazole
CID 22908770
but-2-ynyl 4-nitro-2,6-bis(trifluoromethyl)benzimidazole-1-carboxylate
CID 22763905
1-hydroxy-4,6-dinitro-2-propylbenzimidazole
CID 15274463
1-methyl-6-nitro-2-(trifluoromethyl)benzimidazole
CID 67283381
propan-2-yl 4-nitro-2-(1,1,2,2-tetrafluoroethyl)-6-(trifluoromethyl)benzimidazole-1-carboxylate
CID 22908755
[2-[chloro(difluoro)methyl]-4-nitro-6-(trifluoromethyl)benzimidazol-1-yl] phenyl carbonate
CID 22908740
1-(4-methoxyphenoxy)-3-nitro-5-(trifluoromethyl)benzene
CID 155317218
N-ethyl-4-nitro-N-phenyl-2,6-bis(trifluoromethyl)benzimidazole-1-carbothioamide
CID 22908739
2,5-dimethyl-3-(trifluoromethyl)-1H-1,2,4-triazol-2-ium;2,4,6-trinitrophenolate
CID 10572674
methyl 7-nitro-2,5-bis(trifluoromethyl)benzimidazole-1-carboxylate
CID 22908766
9-methoxy-3,6-dinitrocarbazole
CID 155908521
1-methoxy-4,6-dinitro-3-phenylindole
CID 101390993

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4,6-dinitro-2-(trifluoromethyl)benzimidazole?
The IUPAC name of 1-methoxy-4,6-dinitro-2-(trifluoromethyl)benzimidazole (CID 21428399) is 1-methoxy-4,6-dinitro-2-(trifluoromethyl)benzimidazole.
What is the SMILES notation for 1-methoxy-4,6-dinitro-2-(trifluoromethyl)benzimidazole?
The canonical SMILES for 1-methoxy-4,6-dinitro-2-(trifluoromethyl)benzimidazole is COn1c(C(F)(F)F)nc2c([N+](=O)[O-])cc([N+](=O)[O-])cc21.
What is the InChIKey of 1-methoxy-4,6-dinitro-2-(trifluoromethyl)benzimidazole?
The InChIKey is LXAYXZNUWCPCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F3N4O5/c1-21-14-5-2-4(15(17)18)3-6(16(19)20)7(5)13-8(14)9(10,11)12/h2-3H,1H3.
What are the key properties of 1-methoxy-4,6-dinitro-2-(trifluoromethyl)benzimidazole?
1-methoxy-4,6-dinitro-2-(trifluoromethyl)benzimidazole has a molecular weight of 306.16 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4,6-dinitro-2-(trifluoromethyl)benzimidazole is sourced from PubChem (CID 21428399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).