2-tert-butyl-6-methyl-1H-benzimidazole;2-tert-butyl-4,5,6-trifluoro-1H-benzimidazole

C23H27F3N4 — CID 161467811

IUPAC2-tert-butyl-6-methyl-1H-benzimidazole;2-tert-butyl-4,5,6-trifluoro-1H-benzimidazole
SMILESCC(C)(C)c1nc2c(F)c(F)c(F)cc2[nH]1.Cc1ccc2nc(C(C)(C)C)[nH]c2c1
InChIInChI=1S/C12H16N2.C11H11F3N2/c1-8-5-6-9-10(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/h5-7H,1-4H3,(H,13,14);4H,1-3H3,(H,15,16)
InChIKeyWCRDRPOGTYSNBS-UHFFFAOYSA-N
MW416.49 g/mol
LogP6.45
Rot. Bonds

About 2-tert-butyl-6-methyl-1H-benzimidazole;2-tert-butyl-4,5,6-trifluoro-1H-benzimidazole

2-tert-butyl-6-methyl-1H-benzimidazole;2-tert-butyl-4,5,6-trifluoro-1H-benzimidazole (PubChem CID 161467811) has the molecular formula C23H27F3N4 and a molecular weight of 416.49 g/mol. Its IUPAC name is 2-tert-butyl-6-methyl-1H-benzimidazole;2-tert-butyl-4,5,6-trifluoro-1H-benzimidazole.

Molecular Properties

Compound Name2-tert-butyl-6-methyl-1H-benzimidazole;2-tert-butyl-4,5,6-trifluoro-1H-benzimidazole
PubChem CID161467811
Molecular FormulaC23H27F3N4
Molecular Weight416.49 g/mol
Exact Mass416.22
IUPAC Name2-tert-butyl-6-methyl-1H-benzimidazole;2-tert-butyl-4,5,6-trifluoro-1H-benzimidazole
SMILESCC(C)(C)c1nc2c(F)c(F)c(F)cc2[nH]1.Cc1ccc2nc(C(C)(C)C)[nH]c2c1
InChIInChI=1S/C12H16N2.C11H11F3N2/c1-8-5-6-9-10(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/h5-7H,1-4H3,(H,13,14);4H,1-3H3,(H,15,16)
InChIKeyWCRDRPOGTYSNBS-UHFFFAOYSA-N
XLogP6.45
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.49
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-2-(6-methyl-1H-benzimidazol-2-yl)propanoic acid
CID 83857711
2-tert-butyl-6-methoxy-1H-benzimidazole
CID 58861925
2-tert-butyl-5-chloro-6-methyl-1H-benzimidazole
CID 58897196
6-chloro-2-(1,1-difluoroethyl)-1H-benzimidazole
CID 130632057
1-[(2-tert-butyl-3H-benzimidazol-5-yl)methyl]cyclopropan-1-amine
CID 117360875
2-tert-butyl-N-methoxy-3H-benzimidazol-5-amine
CID 155399354
2-bromo-6-methyl-1H-benzimidazole
CID 18967090
2-(5,6-difluoro-1H-benzimidazol-2-yl)propan-2-ol
CID 62803874
6-methyl-2-[(6-methyl-1H-benzimidazol-2-yl)disulfanyl]-1H-benzimidazole;molecular hydrogen
CID 144612475
6-methyl-2-[4-(6-methyl-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole
CID 20689909
3-(2-tert-butyl-3H-benzimidazol-5-yl)propan-1-ol
CID 117336779
2-(azepan-1-yl)-6-methyl-1H-benzimidazole
CID 110376234

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-methyl-1H-benzimidazole;2-tert-butyl-4,5,6-trifluoro-1H-benzimidazole?
The IUPAC name of 2-tert-butyl-6-methyl-1H-benzimidazole;2-tert-butyl-4,5,6-trifluoro-1H-benzimidazole (CID 161467811) is 2-tert-butyl-6-methyl-1H-benzimidazole;2-tert-butyl-4,5,6-trifluoro-1H-benzimidazole.
What is the SMILES notation for 2-tert-butyl-6-methyl-1H-benzimidazole;2-tert-butyl-4,5,6-trifluoro-1H-benzimidazole?
The canonical SMILES for 2-tert-butyl-6-methyl-1H-benzimidazole;2-tert-butyl-4,5,6-trifluoro-1H-benzimidazole is CC(C)(C)c1nc2c(F)c(F)c(F)cc2[nH]1.Cc1ccc2nc(C(C)(C)C)[nH]c2c1.
What is the InChIKey of 2-tert-butyl-6-methyl-1H-benzimidazole;2-tert-butyl-4,5,6-trifluoro-1H-benzimidazole?
The InChIKey is WCRDRPOGTYSNBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2.C11H11F3N2/c1-8-5-6-9-10(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/h5-7H,1-4H3,(H,13,14);4H,1-3H3,(H,15,16).
What are the key properties of 2-tert-butyl-6-methyl-1H-benzimidazole;2-tert-butyl-4,5,6-trifluoro-1H-benzimidazole?
2-tert-butyl-6-methyl-1H-benzimidazole;2-tert-butyl-4,5,6-trifluoro-1H-benzimidazole has a molecular weight of 416.49 g/mol, XLogP of 6.45, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-methyl-1H-benzimidazole;2-tert-butyl-4,5,6-trifluoro-1H-benzimidazole is sourced from PubChem (CID 161467811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).