2-[(2,6-dichloro-3-methylphenyl)methyl]-1,4-dimethyl-6-(trifluoromethyl)benzimidazole;N-(2-methylbutyl)formamide

C24H28Cl2F3N3O — CID 145203542

IUPAC2-[(2,6-dichloro-3-methylphenyl)methyl]-1,4-dimethyl-6-(trifluoromethyl)benzimidazole;N-(2-methylbutyl)formamide
SMILESCCC(C)CNC=O.Cc1ccc(Cl)c(Cc2nc3c(C)cc(C(F)(F)F)cc3n2C)c1Cl
InChIInChI=1S/C18H15Cl2F3N2.C6H13NO/c1-9-4-5-13(19)12(16(9)20)8-15-24-17-10(2)6-11(18(21,22)23)7-14(17)25(15)3;1-3-6(2)4-7-5-8/h4-7H,8H2,1-3H3;5-6H,3-4H2,1-2H3,(H,7,8)
InChIKeyANWGBHWSVHLJPS-UHFFFAOYSA-N
MW502.41 g/mol
LogP6.89
Rot. Bonds6

About 2-[(2,6-dichloro-3-methylphenyl)methyl]-1,4-dimethyl-6-(trifluoromethyl)benzimidazole;N-(2-methylbutyl)formamide

2-[(2,6-dichloro-3-methylphenyl)methyl]-1,4-dimethyl-6-(trifluoromethyl)benzimidazole;N-(2-methylbutyl)formamide (PubChem CID 145203542) has the molecular formula C24H28Cl2F3N3O and a molecular weight of 502.41 g/mol. Its IUPAC name is 2-[(2,6-dichloro-3-methylphenyl)methyl]-1,4-dimethyl-6-(trifluoromethyl)benzimidazole;N-(2-methylbutyl)formamide.

Molecular Properties

Compound Name2-[(2,6-dichloro-3-methylphenyl)methyl]-1,4-dimethyl-6-(trifluoromethyl)benzimidazole;N-(2-methylbutyl)formamide
PubChem CID145203542
Molecular FormulaC24H28Cl2F3N3O
Molecular Weight502.41 g/mol
Exact Mass501.16
IUPAC Name2-[(2,6-dichloro-3-methylphenyl)methyl]-1,4-dimethyl-6-(trifluoromethyl)benzimidazole;N-(2-methylbutyl)formamide
SMILESCCC(C)CNC=O.Cc1ccc(Cl)c(Cc2nc3c(C)cc(C(F)(F)F)cc3n2C)c1Cl
InChIInChI=1S/C18H15Cl2F3N2.C6H13NO/c1-9-4-5-13(19)12(16(9)20)8-15-24-17-10(2)6-11(18(21,22)23)7-14(17)25(15)3;1-3-6(2)4-7-5-8/h4-7H,8H2,1-3H3;5-6H,3-4H2,1-2H3,(H,7,8)
InChIKeyANWGBHWSVHLJPS-UHFFFAOYSA-N
XLogP6.89
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.41
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichloro-3-methylphenyl)methyl]-1,4-dimethyl-6-(trifluoromethyl)benzimidazole;N-(2-methylbutyl)formamide?
The IUPAC name of 2-[(2,6-dichloro-3-methylphenyl)methyl]-1,4-dimethyl-6-(trifluoromethyl)benzimidazole;N-(2-methylbutyl)formamide (CID 145203542) is 2-[(2,6-dichloro-3-methylphenyl)methyl]-1,4-dimethyl-6-(trifluoromethyl)benzimidazole;N-(2-methylbutyl)formamide.
What is the SMILES notation for 2-[(2,6-dichloro-3-methylphenyl)methyl]-1,4-dimethyl-6-(trifluoromethyl)benzimidazole;N-(2-methylbutyl)formamide?
The canonical SMILES for 2-[(2,6-dichloro-3-methylphenyl)methyl]-1,4-dimethyl-6-(trifluoromethyl)benzimidazole;N-(2-methylbutyl)formamide is CCC(C)CNC=O.Cc1ccc(Cl)c(Cc2nc3c(C)cc(C(F)(F)F)cc3n2C)c1Cl.
What is the InChIKey of 2-[(2,6-dichloro-3-methylphenyl)methyl]-1,4-dimethyl-6-(trifluoromethyl)benzimidazole;N-(2-methylbutyl)formamide?
The InChIKey is ANWGBHWSVHLJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2F3N2.C6H13NO/c1-9-4-5-13(19)12(16(9)20)8-15-24-17-10(2)6-11(18(21,22)23)7-14(17)25(15)3;1-3-6(2)4-7-5-8/h4-7H,8H2,1-3H3;5-6H,3-4H2,1-2H3,(H,7,8).
What are the key properties of 2-[(2,6-dichloro-3-methylphenyl)methyl]-1,4-dimethyl-6-(trifluoromethyl)benzimidazole;N-(2-methylbutyl)formamide?
2-[(2,6-dichloro-3-methylphenyl)methyl]-1,4-dimethyl-6-(trifluoromethyl)benzimidazole;N-(2-methylbutyl)formamide has a molecular weight of 502.41 g/mol, XLogP of 6.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dichloro-3-methylphenyl)methyl]-1,4-dimethyl-6-(trifluoromethyl)benzimidazole;N-(2-methylbutyl)formamide is sourced from PubChem (CID 145203542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).