2-ethyl-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazole-4-carboxylic acid

C13H13F3N2O2S — CID 106432165

IUPAC2-ethyl-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazole-4-carboxylic acid
SMILESCCc1nc2c(C(=O)O)cccc2n1CCSC(F)(F)F
InChIInChI=1S/C13H13F3N2O2S/c1-2-10-17-11-8(12(19)20)4-3-5-9(11)18(10)6-7-21-13(14,15)16/h3-5H,2,6-7H2,1H3,(H,19,20)
InChIKeySPWDONYEAQRCDP-UHFFFAOYSA-N
MW318.32 g/mol
LogP3.55
Rot. Bonds5

About 2-ethyl-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazole-4-carboxylic acid

2-ethyl-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazole-4-carboxylic acid (PubChem CID 106432165) has the molecular formula C13H13F3N2O2S and a molecular weight of 318.32 g/mol. Its IUPAC name is 2-ethyl-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazole-4-carboxylic acid
PubChem CID106432165
Molecular FormulaC13H13F3N2O2S
Molecular Weight318.32 g/mol
Exact Mass318.06
IUPAC Name2-ethyl-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazole-4-carboxylic acid
SMILESCCc1nc2c(C(=O)O)cccc2n1CCSC(F)(F)F
InChIInChI=1S/C13H13F3N2O2S/c1-2-10-17-11-8(12(19)20)4-3-5-9(11)18(10)6-7-21-13(14,15)16/h3-5H,2,6-7H2,1H3,(H,19,20)
InChIKeySPWDONYEAQRCDP-UHFFFAOYSA-N
XLogP3.55
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 ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-ethyl-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-cyclopropylethyl)-2-ethylbenzimidazole-4-carboxylic acid
CID 115543805
1-(2,2-difluoroethyl)-2-ethylbenzimidazole-4-carboxylic acid
CID 113332333
2-ethyl-1-(2-thiophen-2-ylethyl)benzimidazole-4-carboxylic acid
CID 115543008
2-ethyl-1-[3-(2-hydroxyethoxy)propyl]benzimidazole-4-carboxylic acid
CID 106304934
2-ethyl-1-(3-hydroxy-2-methylpropyl)benzimidazole-4-carboxylic acid
CID 115543775
2-(chloromethyl)-4-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazole
CID 106431948
2-ethyl-1-(1,2-oxazol-3-ylmethyl)benzimidazole-4-carboxylic acid
CID 115543951
2-tert-butyl-1-propylbenzimidazole-4-carboxylic acid
CID 113332177
1-(4-methylpentyl)-2-propylbenzimidazole-4-carboxylic acid
CID 115543581
1-(2-ethoxyethyl)-2-(trifluoromethyl)benzimidazole-4-carboxylic acid
CID 115543142
2-ethyl-1-(1-methylsulfonylpropan-2-yl)benzimidazole-4-carboxylic acid
CID 115543744
2-propan-2-yl-1-(3,3,3-trifluoropropyl)benzimidazole-4-carboxylic acid
CID 115543585

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazole-4-carboxylic acid?
The IUPAC name of 2-ethyl-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazole-4-carboxylic acid (CID 106432165) is 2-ethyl-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazole-4-carboxylic acid.
What is the SMILES notation for 2-ethyl-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazole-4-carboxylic acid?
The canonical SMILES for 2-ethyl-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazole-4-carboxylic acid is CCc1nc2c(C(=O)O)cccc2n1CCSC(F)(F)F.
What is the InChIKey of 2-ethyl-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazole-4-carboxylic acid?
The InChIKey is SPWDONYEAQRCDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O2S/c1-2-10-17-11-8(12(19)20)4-3-5-9(11)18(10)6-7-21-13(14,15)16/h3-5H,2,6-7H2,1H3,(H,19,20).
What are the key properties of 2-ethyl-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazole-4-carboxylic acid?
2-ethyl-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazole-4-carboxylic acid has a molecular weight of 318.32 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazole-4-carboxylic acid is sourced from PubChem (CID 106432165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).