2-tert-butyl-5-(cyclopropylmethylsulfanyl)-1-(4,4,4-trifluorobutyl)benzimidazole

C19H25F3N2S — CID 42642404

IUPAC2-tert-butyl-5-(cyclopropylmethylsulfanyl)-1-(4,4,4-trifluorobutyl)benzimidazole
SMILESCC(C)(C)c1nc2cc(SCC3CC3)ccc2n1CCCC(F)(F)F
InChIInChI=1S/C19H25F3N2S/c1-18(2,3)17-23-15-11-14(25-12-13-5-6-13)7-8-16(15)24(17)10-4-9-19(20,21)22/h7-8,11,13H,4-6,9-10,12H2,1-3H3
InChIKeyWGOXMDKPOODIIE-UHFFFAOYSA-N
MW370.48 g/mol
LogP6.18
Rot. Bonds6

About 2-tert-butyl-5-(cyclopropylmethylsulfanyl)-1-(4,4,4-trifluorobutyl)benzimidazole

2-tert-butyl-5-(cyclopropylmethylsulfanyl)-1-(4,4,4-trifluorobutyl)benzimidazole (PubChem CID 42642404) has the molecular formula C19H25F3N2S and a molecular weight of 370.48 g/mol. Its IUPAC name is 2-tert-butyl-5-(cyclopropylmethylsulfanyl)-1-(4,4,4-trifluorobutyl)benzimidazole.

Molecular Properties

Compound Name2-tert-butyl-5-(cyclopropylmethylsulfanyl)-1-(4,4,4-trifluorobutyl)benzimidazole
PubChem CID42642404
Molecular FormulaC19H25F3N2S
Molecular Weight370.48 g/mol
Exact Mass370.17
IUPAC Name2-tert-butyl-5-(cyclopropylmethylsulfanyl)-1-(4,4,4-trifluorobutyl)benzimidazole
SMILESCC(C)(C)c1nc2cc(SCC3CC3)ccc2n1CCCC(F)(F)F
InChIInChI=1S/C19H25F3N2S/c1-18(2,3)17-23-15-11-14(25-12-13-5-6-13)7-8-16(15)24(17)10-4-9-19(20,21)22/h7-8,11,13H,4-6,9-10,12H2,1-3H3
InChIKeyWGOXMDKPOODIIE-UHFFFAOYSA-N
XLogP6.18
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.48
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-(cyclopropylmethylsulfanyl)-1-(4,4,4-trifluorobutyl)benzimidazole?
The IUPAC name of 2-tert-butyl-5-(cyclopropylmethylsulfanyl)-1-(4,4,4-trifluorobutyl)benzimidazole (CID 42642404) is 2-tert-butyl-5-(cyclopropylmethylsulfanyl)-1-(4,4,4-trifluorobutyl)benzimidazole.
What is the SMILES notation for 2-tert-butyl-5-(cyclopropylmethylsulfanyl)-1-(4,4,4-trifluorobutyl)benzimidazole?
The canonical SMILES for 2-tert-butyl-5-(cyclopropylmethylsulfanyl)-1-(4,4,4-trifluorobutyl)benzimidazole is CC(C)(C)c1nc2cc(SCC3CC3)ccc2n1CCCC(F)(F)F.
What is the InChIKey of 2-tert-butyl-5-(cyclopropylmethylsulfanyl)-1-(4,4,4-trifluorobutyl)benzimidazole?
The InChIKey is WGOXMDKPOODIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N2S/c1-18(2,3)17-23-15-11-14(25-12-13-5-6-13)7-8-16(15)24(17)10-4-9-19(20,21)22/h7-8,11,13H,4-6,9-10,12H2,1-3H3.
What are the key properties of 2-tert-butyl-5-(cyclopropylmethylsulfanyl)-1-(4,4,4-trifluorobutyl)benzimidazole?
2-tert-butyl-5-(cyclopropylmethylsulfanyl)-1-(4,4,4-trifluorobutyl)benzimidazole has a molecular weight of 370.48 g/mol, XLogP of 6.18, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-(cyclopropylmethylsulfanyl)-1-(4,4,4-trifluorobutyl)benzimidazole is sourced from PubChem (CID 42642404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).