1-methyl-6-nitro-2-(trifluoromethyl)benzimidazole

C9H6F3N3O2 — CID 67283381

IUPAC1-methyl-6-nitro-2-(trifluoromethyl)benzimidazole
SMILESCn1c(C(F)(F)F)nc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C9H6F3N3O2/c1-14-7-4-5(15(16)17)2-3-6(7)13-8(14)9(10,11)12/h2-4H,1H3
InChIKeyVKAUZTZKUUNFHI-UHFFFAOYSA-N
MW245.16 g/mol
LogP2.50
Rot. Bonds1

About 1-methyl-6-nitro-2-(trifluoromethyl)benzimidazole

1-methyl-6-nitro-2-(trifluoromethyl)benzimidazole (PubChem CID 67283381) has the molecular formula C9H6F3N3O2 and a molecular weight of 245.16 g/mol. Its IUPAC name is 1-methyl-6-nitro-2-(trifluoromethyl)benzimidazole.

Molecular Properties

Compound Name1-methyl-6-nitro-2-(trifluoromethyl)benzimidazole
PubChem CID67283381
Molecular FormulaC9H6F3N3O2
Molecular Weight245.16 g/mol
Exact Mass245.04
IUPAC Name1-methyl-6-nitro-2-(trifluoromethyl)benzimidazole
SMILESCn1c(C(F)(F)F)nc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C9H6F3N3O2/c1-14-7-4-5(15(16)17)2-3-6(7)13-8(14)9(10,11)12/h2-4H,1H3
InChIKeyVKAUZTZKUUNFHI-UHFFFAOYSA-N
XLogP2.50
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.16
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-methyl-6-nitro-2-(trifluoromethyl)benzimidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-nitrophenyl)-2-(trifluoromethyl)benzimidazol-5-ol
CID 15175571
1-methyl-2-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-6-nitrobenzimidazole
CID 10901729
2-[bromo(difluoro)methyl]-1-butyl-5-nitrobenzimidazole
CID 101470321
7-nitro-3-phenyl-2-(trifluoromethyl)quinazolin-4-one
CID 166447364
1-methyl-6-nitroindole-2-carbaldehyde
CID 105455916
7-nitro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
CID 102045736
1-[3-(4-nitrophenoxy)propyl]-2-(trifluoromethyl)benzimidazole
CID 55876053
1-hydroxy-2-(4-methylphenyl)-6-nitrobenzimidazole
CID 59754379
1-methyl-2-[4-(1-methyl-5-nitrobenzimidazol-2-yl)phenyl]-5-nitrobenzimidazole
CID 138618315
2-methyl-4-(4-nitrophenyl)-6-(trifluoromethyl)pyrimidine
CID 154708173
6-nitro-1-propan-2-yloxybenzotriazole
CID 155766313
1-hydroxy-6-nitro-2-[3-(trifluoromethoxy)phenyl]benzimidazole
CID 11405030

Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-nitro-2-(trifluoromethyl)benzimidazole?
The IUPAC name of 1-methyl-6-nitro-2-(trifluoromethyl)benzimidazole (CID 67283381) is 1-methyl-6-nitro-2-(trifluoromethyl)benzimidazole.
What is the SMILES notation for 1-methyl-6-nitro-2-(trifluoromethyl)benzimidazole?
The canonical SMILES for 1-methyl-6-nitro-2-(trifluoromethyl)benzimidazole is Cn1c(C(F)(F)F)nc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 1-methyl-6-nitro-2-(trifluoromethyl)benzimidazole?
The InChIKey is VKAUZTZKUUNFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N3O2/c1-14-7-4-5(15(16)17)2-3-6(7)13-8(14)9(10,11)12/h2-4H,1H3.
What are the key properties of 1-methyl-6-nitro-2-(trifluoromethyl)benzimidazole?
1-methyl-6-nitro-2-(trifluoromethyl)benzimidazole has a molecular weight of 245.16 g/mol, XLogP of 2.50, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-nitro-2-(trifluoromethyl)benzimidazole is sourced from PubChem (CID 67283381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).