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

C13H13F3N2O2S — CID 115501975

IUPAC2-[1-propyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetic acid
SMILESCCCn1c(SCC(=O)O)nc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C13H13F3N2O2S/c1-2-5-18-10-4-3-8(13(14,15)16)6-9(10)17-12(18)21-7-11(19)20/h3-4,6H,2,5,7H2,1H3,(H,19,20)
InChIKeyVXMGZWZVWQQSMH-UHFFFAOYSA-N
MW318.32 g/mol
LogP3.64
Rot. Bonds5

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

2-[1-propyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetic acid (PubChem CID 115501975) has the molecular formula C13H13F3N2O2S and a molecular weight of 318.32 g/mol. Its IUPAC name is 2-[1-propyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-propyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetic acid
PubChem CID115501975
Molecular FormulaC13H13F3N2O2S
Molecular Weight318.32 g/mol
Exact Mass318.06
IUPAC Name2-[1-propyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetic acid
SMILESCCCn1c(SCC(=O)O)nc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C13H13F3N2O2S/c1-2-5-18-10-4-3-8(13(14,15)16)6-9(10)17-12(18)21-7-11(19)20/h3-4,6H,2,5,7H2,1H3,(H,19,20)
InChIKeyVXMGZWZVWQQSMH-UHFFFAOYSA-N
XLogP3.64
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-butyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 7063825
2-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 84617334
2-[1-(dimethylamino)-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 83018564
2-[1-butyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-N-(1-hydroxypropan-2-yl)acetamide
CID 78857377
N-(4-acetamidophenyl)-2-[1-butyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetamide
CID 25324095
methyl 2-[[2-[1-butyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetyl]amino]-2-methylpropanoate
CID 55609585
2-(5-iodo-1-pentylbenzimidazol-2-yl)sulfanylacetic acid
CID 66080353
2-(5-bromo-6-fluoro-1-propylbenzimidazol-2-yl)sulfanylacetic acid
CID 66087264
2-phenyl-1-propyl-5-(trifluoromethyl)benzimidazole
CID 46310703
2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-N-hydroxyacetamide
CID 177370204
N-(2,5-dimethylpyrazol-3-yl)-2-[1-propyl-6-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetamide
CID 25330174
2-[5-iodo-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 66081543

Frequently Asked Questions

What is the IUPAC name of 2-[1-propyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-propyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetic acid (CID 115501975) is 2-[1-propyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-propyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-propyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetic acid is CCCn1c(SCC(=O)O)nc2cc(C(F)(F)F)ccc21.
What is the InChIKey of 2-[1-propyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetic acid?
The InChIKey is VXMGZWZVWQQSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O2S/c1-2-5-18-10-4-3-8(13(14,15)16)6-9(10)17-12(18)21-7-11(19)20/h3-4,6H,2,5,7H2,1H3,(H,19,20).
What are the key properties of 2-[1-propyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetic acid?
2-[1-propyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetic acid has a molecular weight of 318.32 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-propyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 115501975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).