6-chloro-2,4-dimethyl-1H-benzimidazole;6-chloro-2-methyl-N-[4-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carboxamide;methane;2-methyl-6-nitroaniline

C33H32Cl2F3N7O3 — CID 159353592

IUPAC6-chloro-2,4-dimethyl-1H-benzimidazole;6-chloro-2-methyl-N-[4-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carboxamide;methane;2-methyl-6-nitroaniline
SMILESC.Cc1cccc([N+](=O)[O-])c1N.Cc1nc2c(C(=O)Nc3ccc(C(F)(F)F)cc3)cc(Cl)cc2[nH]1.Cc1nc2c(C)cc(Cl)cc2[nH]1
InChIInChI=1S/C16H11ClF3N3O.C9H9ClN2.C7H8N2O2.CH4/c1-8-21-13-7-10(17)6-12(14(13)22-8)15(24)23-11-4-2-9(3-5-11)16(18,19)20;1-5-3-7(10)4-8-9(5)12-6(2)11-8;1-5-3-2-4-6(7(5)8)9(10)11;/h2-7H,1H3,(H,21,22)(H,23,24);3-4H,1-2H3,(H,11,12);2-4H,8H2,1H3;1H4
InChIKeyLHQDYOHKUNGRPY-UHFFFAOYSA-N
MW702.57 g/mol
LogP9.75
Rot. Bonds3

About 6-chloro-2,4-dimethyl-1H-benzimidazole;6-chloro-2-methyl-N-[4-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carboxamide;methane;2-methyl-6-nitroaniline

6-chloro-2,4-dimethyl-1H-benzimidazole;6-chloro-2-methyl-N-[4-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carboxamide;methane;2-methyl-6-nitroaniline (PubChem CID 159353592) has the molecular formula C33H32Cl2F3N7O3 and a molecular weight of 702.57 g/mol. Its IUPAC name is 6-chloro-2,4-dimethyl-1H-benzimidazole;6-chloro-2-methyl-N-[4-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carboxamide;methane;2-methyl-6-nitroaniline.

Molecular Properties

Compound Name6-chloro-2,4-dimethyl-1H-benzimidazole;6-chloro-2-methyl-N-[4-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carboxamide;methane;2-methyl-6-nitroaniline
PubChem CID159353592
Molecular FormulaC33H32Cl2F3N7O3
Molecular Weight702.57 g/mol
Exact Mass701.19
IUPAC Name6-chloro-2,4-dimethyl-1H-benzimidazole;6-chloro-2-methyl-N-[4-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carboxamide;methane;2-methyl-6-nitroaniline
SMILESC.Cc1cccc([N+](=O)[O-])c1N.Cc1nc2c(C(=O)Nc3ccc(C(F)(F)F)cc3)cc(Cl)cc2[nH]1.Cc1nc2c(C)cc(Cl)cc2[nH]1
InChIInChI=1S/C16H11ClF3N3O.C9H9ClN2.C7H8N2O2.CH4/c1-8-21-13-7-10(17)6-12(14(13)22-8)15(24)23-11-4-2-9(3-5-11)16(18,19)20;1-5-3-7(10)4-8-9(5)12-6(2)11-8;1-5-3-2-4-6(7(5)8)9(10)11;/h2-7H,1H3,(H,21,22)(H,23,24);3-4H,1-2H3,(H,11,12);2-4H,8H2,1H3;1H4
InChIKeyLHQDYOHKUNGRPY-UHFFFAOYSA-N
XLogP9.75
TPSA155.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.57
LogP ≤ 59.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2,4-dimethyl-1H-benzimidazole;6-chloro-2-methyl-N-[4-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carboxamide;methane;2-methyl-6-nitroaniline?
The IUPAC name of 6-chloro-2,4-dimethyl-1H-benzimidazole;6-chloro-2-methyl-N-[4-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carboxamide;methane;2-methyl-6-nitroaniline (CID 159353592) is 6-chloro-2,4-dimethyl-1H-benzimidazole;6-chloro-2-methyl-N-[4-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carboxamide;methane;2-methyl-6-nitroaniline.
What is the SMILES notation for 6-chloro-2,4-dimethyl-1H-benzimidazole;6-chloro-2-methyl-N-[4-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carboxamide;methane;2-methyl-6-nitroaniline?
The canonical SMILES for 6-chloro-2,4-dimethyl-1H-benzimidazole;6-chloro-2-methyl-N-[4-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carboxamide;methane;2-methyl-6-nitroaniline is C.Cc1cccc([N+](=O)[O-])c1N.Cc1nc2c(C(=O)Nc3ccc(C(F)(F)F)cc3)cc(Cl)cc2[nH]1.Cc1nc2c(C)cc(Cl)cc2[nH]1.
What is the InChIKey of 6-chloro-2,4-dimethyl-1H-benzimidazole;6-chloro-2-methyl-N-[4-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carboxamide;methane;2-methyl-6-nitroaniline?
The InChIKey is LHQDYOHKUNGRPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3N3O.C9H9ClN2.C7H8N2O2.CH4/c1-8-21-13-7-10(17)6-12(14(13)22-8)15(24)23-11-4-2-9(3-5-11)16(18,19)20;1-5-3-7(10)4-8-9(5)12-6(2)11-8;1-5-3-2-4-6(7(5)8)9(10)11;/h2-7H,1H3,(H,21,22)(H,23,24);3-4H,1-2H3,(H,11,12);2-4H,8H2,1H3;1H4.
What are the key properties of 6-chloro-2,4-dimethyl-1H-benzimidazole;6-chloro-2-methyl-N-[4-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carboxamide;methane;2-methyl-6-nitroaniline?
6-chloro-2,4-dimethyl-1H-benzimidazole;6-chloro-2-methyl-N-[4-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carboxamide;methane;2-methyl-6-nitroaniline has a molecular weight of 702.57 g/mol, XLogP of 9.75, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2,4-dimethyl-1H-benzimidazole;6-chloro-2-methyl-N-[4-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carboxamide;methane;2-methyl-6-nitroaniline is sourced from PubChem (CID 159353592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).