4-chloro-5-nitro-2-(trifluoromethyl)-1H-benzimidazole;5-chloro-6-nitro-2-(trifluoromethyl)-1H-benzimidazole;6-chloro-4-nitro-2-(trifluoromethyl)-1H-benzimidazole;7-chloro-4-nitro-2-(trifluoromethyl)-1H-benzimidazole

C32H12Cl4F12N12O8 — CID 158425603

IUPAC4-chloro-5-nitro-2-(trifluoromethyl)-1H-benzimidazole;5-chloro-6-nitro-2-(trifluoromethyl)-1H-benzimidazole;6-chloro-4-nitro-2-(trifluoromethyl)-1H-benzimidazole;7-chloro-4-nitro-2-(trifluoromethyl)-1H-benzimidazole
SMILESO=[N+]([O-])c1cc(Cl)cc2[nH]c(C(F)(F)F)nc12.O=[N+]([O-])c1cc2[nH]c(C(F)(F)F)nc2cc1Cl.O=[N+]([O-])c1ccc(Cl)c2[nH]c(C(F)(F)F)nc12.O=[N+]([O-])c1ccc2[nH]c(C(F)(F)F)nc2c1Cl
InChIInChI=1S/4C8H3ClF3N3O2/c9-3-1-4-5(2-6(3)15(16)17)14-7(13-4)8(10,11)12;9-3-1-4-6(5(2-3)15(16)17)14-7(13-4)8(10,11)12;9-5-4(15(16)17)2-1-3-6(5)14-7(13-3)8(10,11)12;9-3-1-2-4(15(16)17)6-5(3)13-7(14-6)8(10,11)12/h4*1-2H,(H,13,14)
InChIKeyHAZXMHKNQKZTRK-UHFFFAOYSA-N
MW1062.31 g/mol
LogP12.57
Rot. Bonds4

About 4-chloro-5-nitro-2-(trifluoromethyl)-1H-benzimidazole;5-chloro-6-nitro-2-(trifluoromethyl)-1H-benzimidazole;6-chloro-4-nitro-2-(trifluoromethyl)-1H-benzimidazole;7-chloro-4-nitro-2-(trifluoromethyl)-1H-benzimidazole

4-chloro-5-nitro-2-(trifluoromethyl)-1H-benzimidazole;5-chloro-6-nitro-2-(trifluoromethyl)-1H-benzimidazole;6-chloro-4-nitro-2-(trifluoromethyl)-1H-benzimidazole;7-chloro-4-nitro-2-(trifluoromethyl)-1H-benzimidazole (PubChem CID 158425603) has the molecular formula C32H12Cl4F12N12O8 and a molecular weight of 1062.31 g/mol. Its IUPAC name is 4-chloro-5-nitro-2-(trifluoromethyl)-1H-benzimidazole;5-chloro-6-nitro-2-(trifluoromethyl)-1H-benzimidazole;6-chloro-4-nitro-2-(trifluoromethyl)-1H-benzimidazole;7-chloro-4-nitro-2-(trifluoromethyl)-1H-benzimidazole.

Molecular Properties

Compound Name4-chloro-5-nitro-2-(trifluoromethyl)-1H-benzimidazole;5-chloro-6-nitro-2-(trifluoromethyl)-1H-benzimidazole;6-chloro-4-nitro-2-(trifluoromethyl)-1H-benzimidazole;7-chloro-4-nitro-2-(trifluoromethyl)-1H-benzimidazole
PubChem CID158425603
Molecular FormulaC32H12Cl4F12N12O8
Molecular Weight1062.31 g/mol
Exact Mass1059.95
IUPAC Name4-chloro-5-nitro-2-(trifluoromethyl)-1H-benzimidazole;5-chloro-6-nitro-2-(trifluoromethyl)-1H-benzimidazole;6-chloro-4-nitro-2-(trifluoromethyl)-1H-benzimidazole;7-chloro-4-nitro-2-(trifluoromethyl)-1H-benzimidazole
SMILESO=[N+]([O-])c1cc(Cl)cc2[nH]c(C(F)(F)F)nc12.O=[N+]([O-])c1cc2[nH]c(C(F)(F)F)nc2cc1Cl.O=[N+]([O-])c1ccc(Cl)c2[nH]c(C(F)(F)F)nc12.O=[N+]([O-])c1ccc2[nH]c(C(F)(F)F)nc2c1Cl
InChIInChI=1S/4C8H3ClF3N3O2/c9-3-1-4-5(2-6(3)15(16)17)14-7(13-4)8(10,11)12;9-3-1-4-6(5(2-3)15(16)17)14-7(13-4)8(10,11)12;9-5-4(15(16)17)2-1-3-6(5)14-7(13-3)8(10,11)12;9-3-1-2-4(15(16)17)6-5(3)13-7(14-6)8(10,11)12/h4*1-2H,(H,13,14)
InChIKeyHAZXMHKNQKZTRK-UHFFFAOYSA-N
XLogP12.57
TPSA287.28 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001062.31
LogP ≤ 512.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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

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
N-tert-butyl-2-(difluoromethyl)-5,7-dinitro-3H-benzimidazol-4-amine;7-chloro-2-(difluoromethyl)-4,6-dinitro-1H-benzimidazole
CID 158778640
2-[(5-chloro-1H-benzimidazol-2-yl)methyl]4-nitro-1H-benzimidazole
CID 12051281
5-chloro-2-[(5-chloro-4-nitro-1H-benzimidazol-2-yl)methyl]-4-nitro-1H-benzimidazole
CID 12051282
2-(1H-benzimidazol-2-yl)-5-chloro-4-nitro-1H-benzimidazole
CID 18616867
2-(1H-benzimidazol-2-yl)-5-chloro-4-nitro-1H-benzimidazole;methane;dihydrochloride
CID 69954928
5-chloro-2-[(5-chloro-4-nitro-1H-benzimidazol-2-yl)methyl]-4-nitro-1H-benzimidazole;4-chloro-3-nitrobenzene-1,2-diamine
CID 157413396
2-[(6-chloro-1H-benzimidazol-2-yl)methyl]-1H-benzimidazol-4-amine;2-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-nitro-1H-benzimidazole;(3,4-diaminophenyl)chloranium;3-nitrobenzene-1,2-diamine
CID 157478829
3-fluorobenzene-1,2-diamine;2-[(4-fluoro-1H-benzimidazol-2-yl)methyl]-1H-benzimidazol-4-amine;2-[(4-fluoro-1H-benzimidazol-2-yl)methyl]-4-nitro-1H-benzimidazole;3-nitrobenzene-1,2-diamine
CID 157727043
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
2-(1H-benzimidazol-2-yl)-5-chloro-4-nitro-1H-benzimidazole;methane
CID 158918255
2-[(4-amino-5-chloro-1H-benzimidazol-2-yl)methyl]-5-chloro-1H-benzimidazol-4-amine;5-chloro-2-[(5-chloro-4-nitro-1H-benzimidazol-2-yl)methyl]-4-nitro-1H-benzimidazole
CID 159261317

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-nitro-2-(trifluoromethyl)-1H-benzimidazole;5-chloro-6-nitro-2-(trifluoromethyl)-1H-benzimidazole;6-chloro-4-nitro-2-(trifluoromethyl)-1H-benzimidazole;7-chloro-4-nitro-2-(trifluoromethyl)-1H-benzimidazole?
The IUPAC name of 4-chloro-5-nitro-2-(trifluoromethyl)-1H-benzimidazole;5-chloro-6-nitro-2-(trifluoromethyl)-1H-benzimidazole;6-chloro-4-nitro-2-(trifluoromethyl)-1H-benzimidazole;7-chloro-4-nitro-2-(trifluoromethyl)-1H-benzimidazole (CID 158425603) is 4-chloro-5-nitro-2-(trifluoromethyl)-1H-benzimidazole;5-chloro-6-nitro-2-(trifluoromethyl)-1H-benzimidazole;6-chloro-4-nitro-2-(trifluoromethyl)-1H-benzimidazole;7-chloro-4-nitro-2-(trifluoromethyl)-1H-benzimidazole.
What is the SMILES notation for 4-chloro-5-nitro-2-(trifluoromethyl)-1H-benzimidazole;5-chloro-6-nitro-2-(trifluoromethyl)-1H-benzimidazole;6-chloro-4-nitro-2-(trifluoromethyl)-1H-benzimidazole;7-chloro-4-nitro-2-(trifluoromethyl)-1H-benzimidazole?
The canonical SMILES for 4-chloro-5-nitro-2-(trifluoromethyl)-1H-benzimidazole;5-chloro-6-nitro-2-(trifluoromethyl)-1H-benzimidazole;6-chloro-4-nitro-2-(trifluoromethyl)-1H-benzimidazole;7-chloro-4-nitro-2-(trifluoromethyl)-1H-benzimidazole is O=[N+]([O-])c1cc(Cl)cc2[nH]c(C(F)(F)F)nc12.O=[N+]([O-])c1cc2[nH]c(C(F)(F)F)nc2cc1Cl.O=[N+]([O-])c1ccc(Cl)c2[nH]c(C(F)(F)F)nc12.O=[N+]([O-])c1ccc2[nH]c(C(F)(F)F)nc2c1Cl.
What is the InChIKey of 4-chloro-5-nitro-2-(trifluoromethyl)-1H-benzimidazole;5-chloro-6-nitro-2-(trifluoromethyl)-1H-benzimidazole;6-chloro-4-nitro-2-(trifluoromethyl)-1H-benzimidazole;7-chloro-4-nitro-2-(trifluoromethyl)-1H-benzimidazole?
The InChIKey is HAZXMHKNQKZTRK-UHFFFAOYSA-N. The full InChI is InChI=1S/4C8H3ClF3N3O2/c9-3-1-4-5(2-6(3)15(16)17)14-7(13-4)8(10,11)12;9-3-1-4-6(5(2-3)15(16)17)14-7(13-4)8(10,11)12;9-5-4(15(16)17)2-1-3-6(5)14-7(13-3)8(10,11)12;9-3-1-2-4(15(16)17)6-5(3)13-7(14-6)8(10,11)12/h4*1-2H,(H,13,14).
What are the key properties of 4-chloro-5-nitro-2-(trifluoromethyl)-1H-benzimidazole;5-chloro-6-nitro-2-(trifluoromethyl)-1H-benzimidazole;6-chloro-4-nitro-2-(trifluoromethyl)-1H-benzimidazole;7-chloro-4-nitro-2-(trifluoromethyl)-1H-benzimidazole?
4-chloro-5-nitro-2-(trifluoromethyl)-1H-benzimidazole;5-chloro-6-nitro-2-(trifluoromethyl)-1H-benzimidazole;6-chloro-4-nitro-2-(trifluoromethyl)-1H-benzimidazole;7-chloro-4-nitro-2-(trifluoromethyl)-1H-benzimidazole has a molecular weight of 1062.31 g/mol, XLogP of 12.57, 4 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-nitro-2-(trifluoromethyl)-1H-benzimidazole;5-chloro-6-nitro-2-(trifluoromethyl)-1H-benzimidazole;6-chloro-4-nitro-2-(trifluoromethyl)-1H-benzimidazole;7-chloro-4-nitro-2-(trifluoromethyl)-1H-benzimidazole is sourced from PubChem (CID 158425603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).