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

C20H27F3N2S — CID 42642517

IUPAC2-tert-butyl-5-(cyclopropylmethylsulfanyl)-1-(5,5,5-trifluoropentyl)benzimidazole
SMILESCC(C)(C)c1nc2cc(SCC3CC3)ccc2n1CCCCC(F)(F)F
InChIInChI=1S/C20H27F3N2S/c1-19(2,3)18-24-16-12-15(26-13-14-6-7-14)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
InChIKeyFATWTVZLRCMTMJ-UHFFFAOYSA-N
MW384.51 g/mol
LogP6.57
Rot. Bonds7

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

2-tert-butyl-5-(cyclopropylmethylsulfanyl)-1-(5,5,5-trifluoropentyl)benzimidazole (PubChem CID 42642517) has the molecular formula C20H27F3N2S and a molecular weight of 384.51 g/mol. Its IUPAC name is 2-tert-butyl-5-(cyclopropylmethylsulfanyl)-1-(5,5,5-trifluoropentyl)benzimidazole.

Molecular Properties

Compound Name2-tert-butyl-5-(cyclopropylmethylsulfanyl)-1-(5,5,5-trifluoropentyl)benzimidazole
PubChem CID42642517
Molecular FormulaC20H27F3N2S
Molecular Weight384.51 g/mol
Exact Mass384.18
IUPAC Name2-tert-butyl-5-(cyclopropylmethylsulfanyl)-1-(5,5,5-trifluoropentyl)benzimidazole
SMILESCC(C)(C)c1nc2cc(SCC3CC3)ccc2n1CCCCC(F)(F)F
InChIInChI=1S/C20H27F3N2S/c1-19(2,3)18-24-16-12-15(26-13-14-6-7-14)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
InChIKeyFATWTVZLRCMTMJ-UHFFFAOYSA-N
XLogP6.57
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.51
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-tert-butyl-5-(cyclopropylmethylsulfanyl)-1-(4,4,4-trifluorobutyl)benzimidazole
CID 42642404
2-tert-butyl-5-(cyclopropylmethylsulfonyl)-1-(5,5,5-trifluoropentyl)benzimidazole
CID 42642623
1-[4-[[2-tert-butyl-5-(cyclopropylmethylsulfanyl)benzimidazol-1-yl]methyl]piperidin-1-yl]ethanone
CID 59192452
2-tert-butyl-5-[(4-methoxyphenyl)methylsulfanyl]-1-(4,4,4-trifluorobutyl)benzimidazole
CID 42642403
N-[2-tert-butyl-1-(4,4,4-trifluorobutyl)benzimidazol-5-yl]-N-pyridin-4-ylhydroxylamine
CID 162586640
2-tert-butyl-1-(3-methylsulfanylpropyl)benzimidazol-5-amine
CID 63957853
3-[2-tert-butyl-1-(4,4,4-trifluorobutyl)benzimidazol-5-yl]sulfanylhexan-2-one;1-ethyl-2-methoxybenzene
CID 143820664
2-tert-butyl-1-(5-methylhexyl)benzimidazol-5-amine
CID 115326894
4-[[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfanylmethyl]piperidine-1-carboxylic acid
CID 91192883
2-tert-butyl-1-(3-ethoxypropyl)benzimidazol-5-amine
CID 62508319
2-tert-butyl-1-(cyclopentylmethyl)benzimidazol-5-amine
CID 62506214
2-tert-butyl-1-pentylbenzimidazole
CID 17000368

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-(cyclopropylmethylsulfanyl)-1-(5,5,5-trifluoropentyl)benzimidazole?
The IUPAC name of 2-tert-butyl-5-(cyclopropylmethylsulfanyl)-1-(5,5,5-trifluoropentyl)benzimidazole (CID 42642517) is 2-tert-butyl-5-(cyclopropylmethylsulfanyl)-1-(5,5,5-trifluoropentyl)benzimidazole.
What is the SMILES notation for 2-tert-butyl-5-(cyclopropylmethylsulfanyl)-1-(5,5,5-trifluoropentyl)benzimidazole?
The canonical SMILES for 2-tert-butyl-5-(cyclopropylmethylsulfanyl)-1-(5,5,5-trifluoropentyl)benzimidazole is CC(C)(C)c1nc2cc(SCC3CC3)ccc2n1CCCCC(F)(F)F.
What is the InChIKey of 2-tert-butyl-5-(cyclopropylmethylsulfanyl)-1-(5,5,5-trifluoropentyl)benzimidazole?
The InChIKey is FATWTVZLRCMTMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3N2S/c1-19(2,3)18-24-16-12-15(26-13-14-6-7-14)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-(cyclopropylmethylsulfanyl)-1-(5,5,5-trifluoropentyl)benzimidazole?
2-tert-butyl-5-(cyclopropylmethylsulfanyl)-1-(5,5,5-trifluoropentyl)benzimidazole has a molecular weight of 384.51 g/mol, XLogP of 6.57, 7 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-(5,5,5-trifluoropentyl)benzimidazole is sourced from PubChem (CID 42642517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).