6-chloro-2-(1,1,2,2,3,3,3-heptafluoropropyl)-4-nitro-1H-benzimidazole;4-chloro-6-nitro-2-(trifluoromethyl)-1H-benzimidazole;5-chloro-4-nitro-2-(trifluoromethyl)-1H-benzimidazole

C26H9Cl3F13N9O6 — CID 158671735

IUPAC6-chloro-2-(1,1,2,2,3,3,3-heptafluoropropyl)-4-nitro-1H-benzimidazole;4-chloro-6-nitro-2-(trifluoromethyl)-1H-benzimidazole;5-chloro-4-nitro-2-(trifluoromethyl)-1H-benzimidazole
SMILESO=[N+]([O-])c1c(Cl)ccc2[nH]c(C(F)(F)F)nc12.O=[N+]([O-])c1cc(Cl)c2nc(C(F)(F)F)[nH]c2c1.O=[N+]([O-])c1cc(Cl)cc2[nH]c(C(F)(F)C(F)(F)C(F)(F)F)nc12
InChIInChI=1S/C10H3ClF7N3O2.2C8H3ClF3N3O2/c11-3-1-4-6(5(2-3)21(22)23)20-7(19-4)8(12,13)9(14,15)10(16,17)18;9-4-1-3(15(16)17)2-5-6(4)14-7(13-5)8(10,11)12;9-3-1-2-4-5(6(3)15(16)17)14-7(13-4)8(10,11)12/h1-2H,(H,19,20);2*1-2H,(H,13,14)
InChIKeyIEAMLGYXUYDCNA-UHFFFAOYSA-N
MW896.75 g/mol
LogP10.70
Rot. Bonds5

About 6-chloro-2-(1,1,2,2,3,3,3-heptafluoropropyl)-4-nitro-1H-benzimidazole;4-chloro-6-nitro-2-(trifluoromethyl)-1H-benzimidazole;5-chloro-4-nitro-2-(trifluoromethyl)-1H-benzimidazole

6-chloro-2-(1,1,2,2,3,3,3-heptafluoropropyl)-4-nitro-1H-benzimidazole;4-chloro-6-nitro-2-(trifluoromethyl)-1H-benzimidazole;5-chloro-4-nitro-2-(trifluoromethyl)-1H-benzimidazole (PubChem CID 158671735) has the molecular formula C26H9Cl3F13N9O6 and a molecular weight of 896.75 g/mol. Its IUPAC name is 6-chloro-2-(1,1,2,2,3,3,3-heptafluoropropyl)-4-nitro-1H-benzimidazole;4-chloro-6-nitro-2-(trifluoromethyl)-1H-benzimidazole;5-chloro-4-nitro-2-(trifluoromethyl)-1H-benzimidazole.

Molecular Properties

Compound Name6-chloro-2-(1,1,2,2,3,3,3-heptafluoropropyl)-4-nitro-1H-benzimidazole;4-chloro-6-nitro-2-(trifluoromethyl)-1H-benzimidazole;5-chloro-4-nitro-2-(trifluoromethyl)-1H-benzimidazole
PubChem CID158671735
Molecular FormulaC26H9Cl3F13N9O6
Molecular Weight896.75 g/mol
Exact Mass894.95
IUPAC Name6-chloro-2-(1,1,2,2,3,3,3-heptafluoropropyl)-4-nitro-1H-benzimidazole;4-chloro-6-nitro-2-(trifluoromethyl)-1H-benzimidazole;5-chloro-4-nitro-2-(trifluoromethyl)-1H-benzimidazole
SMILESO=[N+]([O-])c1c(Cl)ccc2[nH]c(C(F)(F)F)nc12.O=[N+]([O-])c1cc(Cl)c2nc(C(F)(F)F)[nH]c2c1.O=[N+]([O-])c1cc(Cl)cc2[nH]c(C(F)(F)C(F)(F)C(F)(F)F)nc12
InChIInChI=1S/C10H3ClF7N3O2.2C8H3ClF3N3O2/c11-3-1-4-6(5(2-3)21(22)23)20-7(19-4)8(12,13)9(14,15)10(16,17)18;9-4-1-3(15(16)17)2-5-6(4)14-7(13-5)8(10,11)12;9-3-1-2-4-5(6(3)15(16)17)14-7(13-4)8(10,11)12/h1-2H,(H,19,20);2*1-2H,(H,13,14)
InChIKeyIEAMLGYXUYDCNA-UHFFFAOYSA-N
XLogP10.70
TPSA215.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500896.75
LogP ≤ 510.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-chloro-2-(1,1,2,2,3,3,3-heptafluoropropyl)-4-nitro-1H-benzimidazole;4-chloro-6-nitro-2-(trifluoromethyl)-1H-benzimidazole;5-chloro-4-nitro-2-(trifluoromethyl)-1H-benzimidazole with MolForge

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Related Compounds

Benzimidazole, 6-chloro-4-nitro-2-(trifluoromethyl)-
CID 19341
Benzimidazole, 4-chloro-6-nitro-2-(trifluoromethyl)-
CID 20213
Benzimidazole, 4,5-dichloro-6-nitro-2-(trifluoromethyl)-
CID 23095
Benzimidazole, 4,6-dichloro-5-nitro-2-(trifluoromethyl)-
CID 23096
Benzimidazole, 5-chloro-4-nitro-2-(trifluoromethyl)-
CID 40921
Benzimidazole, 4-chloro-7-nitro-2-(trifluoromethyl)-
CID 135481888
Benzimidazole, 5-chloro-6-nitro-2-(trifluoromethyl)-
CID 135526805
5-N-(3-chloro-5-fluorophenyl)-4-nitro-1H-benzimidazole-2,5-diamine
CID 71575657
N-(4-chlorophenyl)-6-nitro-1H-benzimidazol-2-amine
CID 24970678
5-chloro-2-ethyl-6-nitro-1H-benzimidazole
CID 136070967
6-chloro-4-nitro-2-(1,1,2,2-tetrafluoroethyl)-1H-benzimidazole
CID 20477005
6-chloro-2-(1,1,2,2,3,3,3-heptafluoropropyl)-4-nitro-1H-benzimidazole
CID 22908735

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(1,1,2,2,3,3,3-heptafluoropropyl)-4-nitro-1H-benzimidazole;4-chloro-6-nitro-2-(trifluoromethyl)-1H-benzimidazole;5-chloro-4-nitro-2-(trifluoromethyl)-1H-benzimidazole?
The IUPAC name of 6-chloro-2-(1,1,2,2,3,3,3-heptafluoropropyl)-4-nitro-1H-benzimidazole;4-chloro-6-nitro-2-(trifluoromethyl)-1H-benzimidazole;5-chloro-4-nitro-2-(trifluoromethyl)-1H-benzimidazole (CID 158671735) is 6-chloro-2-(1,1,2,2,3,3,3-heptafluoropropyl)-4-nitro-1H-benzimidazole;4-chloro-6-nitro-2-(trifluoromethyl)-1H-benzimidazole;5-chloro-4-nitro-2-(trifluoromethyl)-1H-benzimidazole.
What is the SMILES notation for 6-chloro-2-(1,1,2,2,3,3,3-heptafluoropropyl)-4-nitro-1H-benzimidazole;4-chloro-6-nitro-2-(trifluoromethyl)-1H-benzimidazole;5-chloro-4-nitro-2-(trifluoromethyl)-1H-benzimidazole?
The canonical SMILES for 6-chloro-2-(1,1,2,2,3,3,3-heptafluoropropyl)-4-nitro-1H-benzimidazole;4-chloro-6-nitro-2-(trifluoromethyl)-1H-benzimidazole;5-chloro-4-nitro-2-(trifluoromethyl)-1H-benzimidazole is O=[N+]([O-])c1c(Cl)ccc2[nH]c(C(F)(F)F)nc12.O=[N+]([O-])c1cc(Cl)c2nc(C(F)(F)F)[nH]c2c1.O=[N+]([O-])c1cc(Cl)cc2[nH]c(C(F)(F)C(F)(F)C(F)(F)F)nc12.
What is the InChIKey of 6-chloro-2-(1,1,2,2,3,3,3-heptafluoropropyl)-4-nitro-1H-benzimidazole;4-chloro-6-nitro-2-(trifluoromethyl)-1H-benzimidazole;5-chloro-4-nitro-2-(trifluoromethyl)-1H-benzimidazole?
The InChIKey is IEAMLGYXUYDCNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H3ClF7N3O2.2C8H3ClF3N3O2/c11-3-1-4-6(5(2-3)21(22)23)20-7(19-4)8(12,13)9(14,15)10(16,17)18;9-4-1-3(15(16)17)2-5-6(4)14-7(13-5)8(10,11)12;9-3-1-2-4-5(6(3)15(16)17)14-7(13-4)8(10,11)12/h1-2H,(H,19,20);2*1-2H,(H,13,14).
What are the key properties of 6-chloro-2-(1,1,2,2,3,3,3-heptafluoropropyl)-4-nitro-1H-benzimidazole;4-chloro-6-nitro-2-(trifluoromethyl)-1H-benzimidazole;5-chloro-4-nitro-2-(trifluoromethyl)-1H-benzimidazole?
6-chloro-2-(1,1,2,2,3,3,3-heptafluoropropyl)-4-nitro-1H-benzimidazole;4-chloro-6-nitro-2-(trifluoromethyl)-1H-benzimidazole;5-chloro-4-nitro-2-(trifluoromethyl)-1H-benzimidazole has a molecular weight of 896.75 g/mol, XLogP of 10.70, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(1,1,2,2,3,3,3-heptafluoropropyl)-4-nitro-1H-benzimidazole;4-chloro-6-nitro-2-(trifluoromethyl)-1H-benzimidazole;5-chloro-4-nitro-2-(trifluoromethyl)-1H-benzimidazole is sourced from PubChem (CID 158671735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).