2-tert-butyl-5-(cyclopropylmethylsulfonyl)-1-(5,5,5-trifluoropentyl)benzimidazole

C20H27F3N2O2S — CID 42642623

IUPAC2-tert-butyl-5-(cyclopropylmethylsulfonyl)-1-(5,5,5-trifluoropentyl)benzimidazole
SMILESCC(C)(C)c1nc2cc(S(=O)(=O)CC3CC3)ccc2n1CCCCC(F)(F)F
InChIInChI=1S/C20H27F3N2O2S/c1-19(2,3)18-24-16-12-15(28(26,27)13-14-6-7-14)8-9-17(16)25(18)11-5-4-10-20(21,22)23/h8-9,12,14H,4-7,10-11,13H2,1-3H3
InChIKeyCAMJSOQQSSCDOV-UHFFFAOYSA-N
MW416.51 g/mol
LogP5.25
Rot. Bonds7

About 2-tert-butyl-5-(cyclopropylmethylsulfonyl)-1-(5,5,5-trifluoropentyl)benzimidazole

2-tert-butyl-5-(cyclopropylmethylsulfonyl)-1-(5,5,5-trifluoropentyl)benzimidazole (PubChem CID 42642623) has the molecular formula C20H27F3N2O2S and a molecular weight of 416.51 g/mol. Its IUPAC name is 2-tert-butyl-5-(cyclopropylmethylsulfonyl)-1-(5,5,5-trifluoropentyl)benzimidazole.

Molecular Properties

Compound Name2-tert-butyl-5-(cyclopropylmethylsulfonyl)-1-(5,5,5-trifluoropentyl)benzimidazole
PubChem CID42642623
Molecular FormulaC20H27F3N2O2S
Molecular Weight416.51 g/mol
Exact Mass416.17
IUPAC Name2-tert-butyl-5-(cyclopropylmethylsulfonyl)-1-(5,5,5-trifluoropentyl)benzimidazole
SMILESCC(C)(C)c1nc2cc(S(=O)(=O)CC3CC3)ccc2n1CCCCC(F)(F)F
InChIInChI=1S/C20H27F3N2O2S/c1-19(2,3)18-24-16-12-15(28(26,27)13-14-6-7-14)8-9-17(16)25(18)11-5-4-10-20(21,22)23/h8-9,12,14H,4-7,10-11,13H2,1-3H3
InChIKeyCAMJSOQQSSCDOV-UHFFFAOYSA-N
XLogP5.25
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.51
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-(cyclopropylmethylsulfonyl)-1-(5,5,5-trifluoropentyl)benzimidazole?
The IUPAC name of 2-tert-butyl-5-(cyclopropylmethylsulfonyl)-1-(5,5,5-trifluoropentyl)benzimidazole (CID 42642623) is 2-tert-butyl-5-(cyclopropylmethylsulfonyl)-1-(5,5,5-trifluoropentyl)benzimidazole.
What is the SMILES notation for 2-tert-butyl-5-(cyclopropylmethylsulfonyl)-1-(5,5,5-trifluoropentyl)benzimidazole?
The canonical SMILES for 2-tert-butyl-5-(cyclopropylmethylsulfonyl)-1-(5,5,5-trifluoropentyl)benzimidazole is CC(C)(C)c1nc2cc(S(=O)(=O)CC3CC3)ccc2n1CCCCC(F)(F)F.
What is the InChIKey of 2-tert-butyl-5-(cyclopropylmethylsulfonyl)-1-(5,5,5-trifluoropentyl)benzimidazole?
The InChIKey is CAMJSOQQSSCDOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3N2O2S/c1-19(2,3)18-24-16-12-15(28(26,27)13-14-6-7-14)8-9-17(16)25(18)11-5-4-10-20(21,22)23/h8-9,12,14H,4-7,10-11,13H2,1-3H3.
What are the key properties of 2-tert-butyl-5-(cyclopropylmethylsulfonyl)-1-(5,5,5-trifluoropentyl)benzimidazole?
2-tert-butyl-5-(cyclopropylmethylsulfonyl)-1-(5,5,5-trifluoropentyl)benzimidazole has a molecular weight of 416.51 g/mol, XLogP of 5.25, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-(cyclopropylmethylsulfonyl)-1-(5,5,5-trifluoropentyl)benzimidazole is sourced from PubChem (CID 42642623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).