2-[2-(2,2-dimethylpropyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]sulfanylacetic acid

C17H21F3N2O3S — CID 68870204

IUPAC2-[2-(2,2-dimethylpropyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]sulfanylacetic acid
SMILESCC(C)(C)Cc1nc2cc(SCC(=O)O)ccc2n1CCOC(F)(F)F
InChIInChI=1S/C17H21F3N2O3S/c1-16(2,3)9-14-21-12-8-11(26-10-15(23)24)4-5-13(12)22(14)6-7-25-17(18,19)20/h4-5,8H,6-7,9-10H2,1-3H3,(H,23,24)
InChIKeyZIKHMRVMVCPLHG-UHFFFAOYSA-N
MW390.43 g/mol
LogP4.34
Rot. Bonds7

About 2-[2-(2,2-dimethylpropyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]sulfanylacetic acid

2-[2-(2,2-dimethylpropyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]sulfanylacetic acid (PubChem CID 68870204) has the molecular formula C17H21F3N2O3S and a molecular weight of 390.43 g/mol. Its IUPAC name is 2-[2-(2,2-dimethylpropyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-(2,2-dimethylpropyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]sulfanylacetic acid
PubChem CID68870204
Molecular FormulaC17H21F3N2O3S
Molecular Weight390.43 g/mol
Exact Mass390.12
IUPAC Name2-[2-(2,2-dimethylpropyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]sulfanylacetic acid
SMILESCC(C)(C)Cc1nc2cc(SCC(=O)O)ccc2n1CCOC(F)(F)F
InChIInChI=1S/C17H21F3N2O3S/c1-16(2,3)9-14-21-12-8-11(26-10-15(23)24)4-5-13(12)22(14)6-7-25-17(18,19)20/h4-5,8H,6-7,9-10H2,1-3H3,(H,23,24)
InChIKeyZIKHMRVMVCPLHG-UHFFFAOYSA-N
XLogP4.34
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,2-dimethylpropyl)-5-(1-methylsulfonylazetidin-3-yl)sulfonyl-1-[2-(trifluoromethoxy)ethyl]benzimidazole
CID 46851887
ethane;methyl 2-[1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfanylacetate
CID 143965000
4-[[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfanylmethyl]piperidine-1-carboxylic acid
CID 91192883
2-(2,2-dimethylpropyl)-6-ethylsulfonyl-3-[2-(trifluoromethoxy)ethyl]imidazo[4,5-b]pyridine
CID 11574714
tert-butyl 4-[[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfanylmethyl]piperidine-1-carboxylate
CID 58513593
[1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfanyl propanoate
CID 91398055
2-[1-propyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 115501975
2-[1-butyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 7063825
2-[5-methyl-1-(2-propan-2-yloxyethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 104763079
2-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 84617334
1-[1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfanylcyclopropane-1-carboxamide
CID 143535020
2-ethyl-1-(3-propoxypropyl)benzimidazole-5-carboxylic acid
CID 82940831

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2-dimethylpropyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]sulfanylacetic acid?
The IUPAC name of 2-[2-(2,2-dimethylpropyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]sulfanylacetic acid (CID 68870204) is 2-[2-(2,2-dimethylpropyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-(2,2-dimethylpropyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]sulfanylacetic acid?
The canonical SMILES for 2-[2-(2,2-dimethylpropyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]sulfanylacetic acid is CC(C)(C)Cc1nc2cc(SCC(=O)O)ccc2n1CCOC(F)(F)F.
What is the InChIKey of 2-[2-(2,2-dimethylpropyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]sulfanylacetic acid?
The InChIKey is ZIKHMRVMVCPLHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N2O3S/c1-16(2,3)9-14-21-12-8-11(26-10-15(23)24)4-5-13(12)22(14)6-7-25-17(18,19)20/h4-5,8H,6-7,9-10H2,1-3H3,(H,23,24).
What are the key properties of 2-[2-(2,2-dimethylpropyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]sulfanylacetic acid?
2-[2-(2,2-dimethylpropyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]sulfanylacetic acid has a molecular weight of 390.43 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2-dimethylpropyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]sulfanylacetic acid is sourced from PubChem (CID 68870204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).