6-fluoro-2-methyl-1H-benzimidazole;5-fluoro-2-methyl-4-nitro-1H-benzimidazole;5-fluoro-2-methyl-6-nitro-1H-benzimidazole;methane

C25H23F3N8O4 — CID 158489022

IUPAC6-fluoro-2-methyl-1H-benzimidazole;5-fluoro-2-methyl-4-nitro-1H-benzimidazole;5-fluoro-2-methyl-6-nitro-1H-benzimidazole;methane
SMILESC.Cc1nc2c([N+](=O)[O-])c(F)ccc2[nH]1.Cc1nc2cc(F)c([N+](=O)[O-])cc2[nH]1.Cc1nc2ccc(F)cc2[nH]1
InChIInChI=1S/2C8H6FN3O2.C8H7FN2.CH4/c1-4-10-6-2-5(9)8(12(13)14)3-7(6)11-4;1-4-10-6-3-2-5(9)8(12(13)14)7(6)11-4;1-5-10-7-3-2-6(9)4-8(7)11-5;/h2*2-3H,1H3,(H,10,11);2-4H,1H3,(H,10,11);1H4
InChIKeyHILSHKSVFVRTFY-UHFFFAOYSA-N
MW556.51 g/mol
LogP6.48
Rot. Bonds2

About 6-fluoro-2-methyl-1H-benzimidazole;5-fluoro-2-methyl-4-nitro-1H-benzimidazole;5-fluoro-2-methyl-6-nitro-1H-benzimidazole;methane

6-fluoro-2-methyl-1H-benzimidazole;5-fluoro-2-methyl-4-nitro-1H-benzimidazole;5-fluoro-2-methyl-6-nitro-1H-benzimidazole;methane (PubChem CID 158489022) has the molecular formula C25H23F3N8O4 and a molecular weight of 556.51 g/mol. Its IUPAC name is 6-fluoro-2-methyl-1H-benzimidazole;5-fluoro-2-methyl-4-nitro-1H-benzimidazole;5-fluoro-2-methyl-6-nitro-1H-benzimidazole;methane.

Molecular Properties

Compound Name6-fluoro-2-methyl-1H-benzimidazole;5-fluoro-2-methyl-4-nitro-1H-benzimidazole;5-fluoro-2-methyl-6-nitro-1H-benzimidazole;methane
PubChem CID158489022
Molecular FormulaC25H23F3N8O4
Molecular Weight556.51 g/mol
Exact Mass556.18
IUPAC Name6-fluoro-2-methyl-1H-benzimidazole;5-fluoro-2-methyl-4-nitro-1H-benzimidazole;5-fluoro-2-methyl-6-nitro-1H-benzimidazole;methane
SMILESC.Cc1nc2c([N+](=O)[O-])c(F)ccc2[nH]1.Cc1nc2cc(F)c([N+](=O)[O-])cc2[nH]1.Cc1nc2ccc(F)cc2[nH]1
InChIInChI=1S/2C8H6FN3O2.C8H7FN2.CH4/c1-4-10-6-2-5(9)8(12(13)14)3-7(6)11-4;1-4-10-6-3-2-5(9)8(12(13)14)7(6)11-4;1-5-10-7-3-2-6(9)4-8(7)11-5;/h2*2-3H,1H3,(H,10,11);2-4H,1H3,(H,10,11);1H4
InChIKeyHILSHKSVFVRTFY-UHFFFAOYSA-N
XLogP6.48
TPSA172.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.51
LogP ≤ 56.48
H-Bond Donors ≤ 53
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-Methyl-5-nitrobenzimidazole
CID 74524
6-Nitro-2-(trifluoromethyl)-1H-benzimidazole
CID 67595
5,6-Dinitro-2-(trifluoromethyl)-1H-benzimidazole
CID 16858
6-nitro-2-((6-nitro-1H-benzimidazol-2-yl)methoxymethyl)-1H-benzimidazole
CID 44123657
2-[6-(6-amino-1H-benzimidazol-2-yl)hexyl]-3H-benzimidazol-5-amine
CID 3147185
1H-Benzimidazol-2-amine, N-(4,6-dimethyl-2-pyrimidinyl)-5-nitro-
CID 3139687
2-Propyl-5-nitrobenzoimidazole
CID 838516
6-nitro-2-[3-(6-nitro-1H-benzimidazol-2-yl)propyl]-1H-benzimidazole
CID 3096126
6-nitro-2-(6-nitro-1H-benzimidazol-2-yl)-1H-benzimidazole
CID 4829324
2-Tert-butyl-5-nitro-1h-benzimidazole
CID 282499
6-Nitro-2-(pentafluoroethyl)-1H-benzimidazole
CID 52991962
2-Ethyl-6-nitro-1H-benzimidazole
CID 241679

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-methyl-1H-benzimidazole;5-fluoro-2-methyl-4-nitro-1H-benzimidazole;5-fluoro-2-methyl-6-nitro-1H-benzimidazole;methane?
The IUPAC name of 6-fluoro-2-methyl-1H-benzimidazole;5-fluoro-2-methyl-4-nitro-1H-benzimidazole;5-fluoro-2-methyl-6-nitro-1H-benzimidazole;methane (CID 158489022) is 6-fluoro-2-methyl-1H-benzimidazole;5-fluoro-2-methyl-4-nitro-1H-benzimidazole;5-fluoro-2-methyl-6-nitro-1H-benzimidazole;methane.
What is the SMILES notation for 6-fluoro-2-methyl-1H-benzimidazole;5-fluoro-2-methyl-4-nitro-1H-benzimidazole;5-fluoro-2-methyl-6-nitro-1H-benzimidazole;methane?
The canonical SMILES for 6-fluoro-2-methyl-1H-benzimidazole;5-fluoro-2-methyl-4-nitro-1H-benzimidazole;5-fluoro-2-methyl-6-nitro-1H-benzimidazole;methane is C.Cc1nc2c([N+](=O)[O-])c(F)ccc2[nH]1.Cc1nc2cc(F)c([N+](=O)[O-])cc2[nH]1.Cc1nc2ccc(F)cc2[nH]1.
What is the InChIKey of 6-fluoro-2-methyl-1H-benzimidazole;5-fluoro-2-methyl-4-nitro-1H-benzimidazole;5-fluoro-2-methyl-6-nitro-1H-benzimidazole;methane?
The InChIKey is HILSHKSVFVRTFY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H6FN3O2.C8H7FN2.CH4/c1-4-10-6-2-5(9)8(12(13)14)3-7(6)11-4;1-4-10-6-3-2-5(9)8(12(13)14)7(6)11-4;1-5-10-7-3-2-6(9)4-8(7)11-5;/h2*2-3H,1H3,(H,10,11);2-4H,1H3,(H,10,11);1H4.
What are the key properties of 6-fluoro-2-methyl-1H-benzimidazole;5-fluoro-2-methyl-4-nitro-1H-benzimidazole;5-fluoro-2-methyl-6-nitro-1H-benzimidazole;methane?
6-fluoro-2-methyl-1H-benzimidazole;5-fluoro-2-methyl-4-nitro-1H-benzimidazole;5-fluoro-2-methyl-6-nitro-1H-benzimidazole;methane has a molecular weight of 556.51 g/mol, XLogP of 6.48, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-methyl-1H-benzimidazole;5-fluoro-2-methyl-4-nitro-1H-benzimidazole;5-fluoro-2-methyl-6-nitro-1H-benzimidazole;methane is sourced from PubChem (CID 158489022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).