2-tert-butyl-4,6-difluoro-1H-benzimidazole;2-tert-butyl-4,6-dimethyl-1H-benzimidazole;tetrakis(2-tert-butyl-6-methyl-1H-benzimidazole);2-tert-butyl-4,5,6-trifluoro-1H-benzimidazole;2-tert-butyl-4-(trifluoromethyl)-1H-benzimidazole

C95H118F8N16 — CID 158358488

IUPAC2-tert-butyl-4,6-difluoro-1H-benzimidazole;2-tert-butyl-4,6-dimethyl-1H-benzimidazole;tetrakis(2-tert-butyl-6-methyl-1H-benzimidazole);2-tert-butyl-4,5,6-trifluoro-1H-benzimidazole;2-tert-butyl-4-(trifluoromethyl)-1H-benzimidazole
SMILESCC(C)(C)c1nc2c(C(F)(F)F)cccc2[nH]1.CC(C)(C)c1nc2c(F)c(F)c(F)cc2[nH]1.CC(C)(C)c1nc2c(F)cc(F)cc2[nH]1.Cc1cc(C)c2nc(C(C)(C)C)[nH]c2c1.Cc1ccc2nc(C(C)(C)C)[nH]c2c1.Cc1ccc2nc(C(C)(C)C)[nH]c2c1.Cc1ccc2nc(C(C)(C)C)[nH]c2c1.Cc1ccc2nc(C(C)(C)C)[nH]c2c1
InChIInChI=1S/C13H18N2.C12H13F3N2.4C12H16N2.C11H11F3N2.C11H12F2N2/c1-8-6-9(2)11-10(7-8)14-12(15-11)13(3,4)5;1-11(2,3)10-16-8-6-4-5-7(9(8)17-10)12(13,14)15;4*1-8-5-6-9-10(7-8)14-11(13-9)12(2,3)4;1-11(2,3)10-15-6-4-5(12)7(13)8(14)9(6)16-10;1-11(2,3)10-14-8-5-6(12)4-7(13)9(8)15-10/h6-7H,1-5H3,(H,14,15);4-6H,1-3H3,(H,16,17);4*5-7H,1-4H3,(H,13,14);4H,1-3H3,(H,15,16);4-5H,1-3H3,(H,14,15)
InChIKeyGTEFGLDXLIHSSM-UHFFFAOYSA-N
MW1636.08 g/mol
LogP26.45
Rot. Bonds

About 2-tert-butyl-4,6-difluoro-1H-benzimidazole;2-tert-butyl-4,6-dimethyl-1H-benzimidazole;tetrakis(2-tert-butyl-6-methyl-1H-benzimidazole);2-tert-butyl-4,5,6-trifluoro-1H-benzimidazole;2-tert-butyl-4-(trifluoromethyl)-1H-benzimidazole

2-tert-butyl-4,6-difluoro-1H-benzimidazole;2-tert-butyl-4,6-dimethyl-1H-benzimidazole;tetrakis(2-tert-butyl-6-methyl-1H-benzimidazole);2-tert-butyl-4,5,6-trifluoro-1H-benzimidazole;2-tert-butyl-4-(trifluoromethyl)-1H-benzimidazole (PubChem CID 158358488) has the molecular formula C95H118F8N16 and a molecular weight of 1636.08 g/mol. Its IUPAC name is 2-tert-butyl-4,6-difluoro-1H-benzimidazole;2-tert-butyl-4,6-dimethyl-1H-benzimidazole;tetrakis(2-tert-butyl-6-methyl-1H-benzimidazole);2-tert-butyl-4,5,6-trifluoro-1H-benzimidazole;2-tert-butyl-4-(trifluoromethyl)-1H-benzimidazole.

Molecular Properties

Compound Name2-tert-butyl-4,6-difluoro-1H-benzimidazole;2-tert-butyl-4,6-dimethyl-1H-benzimidazole;tetrakis(2-tert-butyl-6-methyl-1H-benzimidazole);2-tert-butyl-4,5,6-trifluoro-1H-benzimidazole;2-tert-butyl-4-(trifluoromethyl)-1H-benzimidazole
PubChem CID158358488
Molecular FormulaC95H118F8N16
Molecular Weight1636.08 g/mol
Exact Mass1634.96
IUPAC Name2-tert-butyl-4,6-difluoro-1H-benzimidazole;2-tert-butyl-4,6-dimethyl-1H-benzimidazole;tetrakis(2-tert-butyl-6-methyl-1H-benzimidazole);2-tert-butyl-4,5,6-trifluoro-1H-benzimidazole;2-tert-butyl-4-(trifluoromethyl)-1H-benzimidazole
SMILESCC(C)(C)c1nc2c(C(F)(F)F)cccc2[nH]1.CC(C)(C)c1nc2c(F)c(F)c(F)cc2[nH]1.CC(C)(C)c1nc2c(F)cc(F)cc2[nH]1.Cc1cc(C)c2nc(C(C)(C)C)[nH]c2c1.Cc1ccc2nc(C(C)(C)C)[nH]c2c1.Cc1ccc2nc(C(C)(C)C)[nH]c2c1.Cc1ccc2nc(C(C)(C)C)[nH]c2c1.Cc1ccc2nc(C(C)(C)C)[nH]c2c1
InChIInChI=1S/C13H18N2.C12H13F3N2.4C12H16N2.C11H11F3N2.C11H12F2N2/c1-8-6-9(2)11-10(7-8)14-12(15-11)13(3,4)5;1-11(2,3)10-16-8-6-4-5-7(9(8)17-10)12(13,14)15;4*1-8-5-6-9-10(7-8)14-11(13-9)12(2,3)4;1-11(2,3)10-15-6-4-5(12)7(13)8(14)9(6)16-10;1-11(2,3)10-14-8-5-6(12)4-7(13)9(8)15-10/h6-7H,1-5H3,(H,14,15);4-6H,1-3H3,(H,16,17);4*5-7H,1-4H3,(H,13,14);4H,1-3H3,(H,15,16);4-5H,1-3H3,(H,14,15)
InChIKeyGTEFGLDXLIHSSM-UHFFFAOYSA-N
XLogP26.45
TPSA229.44 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms119
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001636.08
LogP ≤ 526.45
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 2-tert-butyl-4,6-difluoro-1H-benzimidazole;2-tert-butyl-4,6-dimethyl-1H-benzimidazole;tetrakis(2-tert-butyl-6-methyl-1H-benzimidazole);2-tert-butyl-4,5,6-trifluoro-1H-benzimidazole;2-tert-butyl-4-(trifluoromethyl)-1H-benzimidazole with MolForge

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Related Compounds

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6-[2-(2,6-difluorophenyl)-5-phenyl-1H-imidazol-4-yl]-1-phenylbenzimidazol-2-amine
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3,6-bis[5-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]-9-[4-(4-methylpiperazin-1-yl)butyl]carbazole
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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4,6-difluoro-1H-benzimidazole;2-tert-butyl-4,6-dimethyl-1H-benzimidazole;tetrakis(2-tert-butyl-6-methyl-1H-benzimidazole);2-tert-butyl-4,5,6-trifluoro-1H-benzimidazole;2-tert-butyl-4-(trifluoromethyl)-1H-benzimidazole?
The IUPAC name of 2-tert-butyl-4,6-difluoro-1H-benzimidazole;2-tert-butyl-4,6-dimethyl-1H-benzimidazole;tetrakis(2-tert-butyl-6-methyl-1H-benzimidazole);2-tert-butyl-4,5,6-trifluoro-1H-benzimidazole;2-tert-butyl-4-(trifluoromethyl)-1H-benzimidazole (CID 158358488) is 2-tert-butyl-4,6-difluoro-1H-benzimidazole;2-tert-butyl-4,6-dimethyl-1H-benzimidazole;tetrakis(2-tert-butyl-6-methyl-1H-benzimidazole);2-tert-butyl-4,5,6-trifluoro-1H-benzimidazole;2-tert-butyl-4-(trifluoromethyl)-1H-benzimidazole.
What is the SMILES notation for 2-tert-butyl-4,6-difluoro-1H-benzimidazole;2-tert-butyl-4,6-dimethyl-1H-benzimidazole;tetrakis(2-tert-butyl-6-methyl-1H-benzimidazole);2-tert-butyl-4,5,6-trifluoro-1H-benzimidazole;2-tert-butyl-4-(trifluoromethyl)-1H-benzimidazole?
The canonical SMILES for 2-tert-butyl-4,6-difluoro-1H-benzimidazole;2-tert-butyl-4,6-dimethyl-1H-benzimidazole;tetrakis(2-tert-butyl-6-methyl-1H-benzimidazole);2-tert-butyl-4,5,6-trifluoro-1H-benzimidazole;2-tert-butyl-4-(trifluoromethyl)-1H-benzimidazole is CC(C)(C)c1nc2c(C(F)(F)F)cccc2[nH]1.CC(C)(C)c1nc2c(F)c(F)c(F)cc2[nH]1.CC(C)(C)c1nc2c(F)cc(F)cc2[nH]1.Cc1cc(C)c2nc(C(C)(C)C)[nH]c2c1.Cc1ccc2nc(C(C)(C)C)[nH]c2c1.Cc1ccc2nc(C(C)(C)C)[nH]c2c1.Cc1ccc2nc(C(C)(C)C)[nH]c2c1.Cc1ccc2nc(C(C)(C)C)[nH]c2c1.
What is the InChIKey of 2-tert-butyl-4,6-difluoro-1H-benzimidazole;2-tert-butyl-4,6-dimethyl-1H-benzimidazole;tetrakis(2-tert-butyl-6-methyl-1H-benzimidazole);2-tert-butyl-4,5,6-trifluoro-1H-benzimidazole;2-tert-butyl-4-(trifluoromethyl)-1H-benzimidazole?
The InChIKey is GTEFGLDXLIHSSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2.C12H13F3N2.4C12H16N2.C11H11F3N2.C11H12F2N2/c1-8-6-9(2)11-10(7-8)14-12(15-11)13(3,4)5;1-11(2,3)10-16-8-6-4-5-7(9(8)17-10)12(13,14)15;4*1-8-5-6-9-10(7-8)14-11(13-9)12(2,3)4;1-11(2,3)10-15-6-4-5(12)7(13)8(14)9(6)16-10;1-11(2,3)10-14-8-5-6(12)4-7(13)9(8)15-10/h6-7H,1-5H3,(H,14,15);4-6H,1-3H3,(H,16,17);4*5-7H,1-4H3,(H,13,14);4H,1-3H3,(H,15,16);4-5H,1-3H3,(H,14,15).
What are the key properties of 2-tert-butyl-4,6-difluoro-1H-benzimidazole;2-tert-butyl-4,6-dimethyl-1H-benzimidazole;tetrakis(2-tert-butyl-6-methyl-1H-benzimidazole);2-tert-butyl-4,5,6-trifluoro-1H-benzimidazole;2-tert-butyl-4-(trifluoromethyl)-1H-benzimidazole?
2-tert-butyl-4,6-difluoro-1H-benzimidazole;2-tert-butyl-4,6-dimethyl-1H-benzimidazole;tetrakis(2-tert-butyl-6-methyl-1H-benzimidazole);2-tert-butyl-4,5,6-trifluoro-1H-benzimidazole;2-tert-butyl-4-(trifluoromethyl)-1H-benzimidazole has a molecular weight of 1636.08 g/mol, XLogP of 26.45, 0 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4,6-difluoro-1H-benzimidazole;2-tert-butyl-4,6-dimethyl-1H-benzimidazole;tetrakis(2-tert-butyl-6-methyl-1H-benzimidazole);2-tert-butyl-4,5,6-trifluoro-1H-benzimidazole;2-tert-butyl-4-(trifluoromethyl)-1H-benzimidazole is sourced from PubChem (CID 158358488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).