2-[1-(dimethylamino)-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetic acid

C12H12F3N3O2S — CID 83018564

IUPAC2-[1-(dimethylamino)-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetic acid
SMILESCN(C)n1c(SCC(=O)O)nc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C12H12F3N3O2S/c1-17(2)18-9-4-3-7(12(13,14)15)5-8(9)16-11(18)21-6-10(19)20/h3-5H,6H2,1-2H3,(H,19,20)
InChIKeyPHAZVAJQWXUSAZ-UHFFFAOYSA-N
MW319.31 g/mol
LogP2.43
Rot. Bonds4

About 2-[1-(dimethylamino)-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetic acid

2-[1-(dimethylamino)-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetic acid (PubChem CID 83018564) has the molecular formula C12H12F3N3O2S and a molecular weight of 319.31 g/mol. Its IUPAC name is 2-[1-(dimethylamino)-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(dimethylamino)-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetic acid
PubChem CID83018564
Molecular FormulaC12H12F3N3O2S
Molecular Weight319.31 g/mol
Exact Mass319.06
IUPAC Name2-[1-(dimethylamino)-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetic acid
SMILESCN(C)n1c(SCC(=O)O)nc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C12H12F3N3O2S/c1-17(2)18-9-4-3-7(12(13,14)15)5-8(9)16-11(18)21-6-10(19)20/h3-5H,6H2,1-2H3,(H,19,20)
InChIKeyPHAZVAJQWXUSAZ-UHFFFAOYSA-N
XLogP2.43
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 84617334
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-[1-(dimethylamino)-4,6-difluorobenzimidazol-2-yl]sulfanylacetic acid
CID 83018087
2-(5-fluoro-1-methylbenzimidazol-2-yl)sulfanylacetic acid
CID 43661245
1-(dimethylamino)-2-(trifluoromethyl)benzimidazole-5-carboxylic acid
CID 83019939
2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-N-hydroxyacetamide
CID 177370204
2-[5-fluoro-1-(2-methylbutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 43661349
3-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylpropan-1-ol
CID 84617340
2-[1-(2,2-difluoroethyl)-5-methylbenzimidazol-2-yl]sulfanylacetic acid
CID 115407781
2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-N-(methylcarbamoyl)acetamide
CID 4033074
2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-1-(2,4,6-trimethylphenyl)ethanone
CID 26434941

Frequently Asked Questions

What is the IUPAC name of 2-[1-(dimethylamino)-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(dimethylamino)-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetic acid (CID 83018564) is 2-[1-(dimethylamino)-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(dimethylamino)-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(dimethylamino)-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetic acid is CN(C)n1c(SCC(=O)O)nc2cc(C(F)(F)F)ccc21.
What is the InChIKey of 2-[1-(dimethylamino)-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetic acid?
The InChIKey is PHAZVAJQWXUSAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O2S/c1-17(2)18-9-4-3-7(12(13,14)15)5-8(9)16-11(18)21-6-10(19)20/h3-5H,6H2,1-2H3,(H,19,20).
What are the key properties of 2-[1-(dimethylamino)-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetic acid?
2-[1-(dimethylamino)-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetic acid has a molecular weight of 319.31 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(dimethylamino)-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 83018564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).