1-(2-ethoxyethyl)-2-(trifluoromethyl)benzimidazole-4-carboxylic acid

C13H13F3N2O3 — CID 115543142

IUPAC1-(2-ethoxyethyl)-2-(trifluoromethyl)benzimidazole-4-carboxylic acid
SMILESCCOCCn1c(C(F)(F)F)nc2c(C(=O)O)cccc21
InChIInChI=1S/C13H13F3N2O3/c1-2-21-7-6-18-9-5-3-4-8(11(19)20)10(9)17-12(18)13(14,15)16/h3-5H,2,6-7H2,1H3,(H,19,20)
InChIKeyAEHPIQPGPRFRBT-UHFFFAOYSA-N
MW302.25 g/mol
LogP2.79
Rot. Bonds5

About 1-(2-ethoxyethyl)-2-(trifluoromethyl)benzimidazole-4-carboxylic acid

1-(2-ethoxyethyl)-2-(trifluoromethyl)benzimidazole-4-carboxylic acid (PubChem CID 115543142) has the molecular formula C13H13F3N2O3 and a molecular weight of 302.25 g/mol. Its IUPAC name is 1-(2-ethoxyethyl)-2-(trifluoromethyl)benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-ethoxyethyl)-2-(trifluoromethyl)benzimidazole-4-carboxylic acid
PubChem CID115543142
Molecular FormulaC13H13F3N2O3
Molecular Weight302.25 g/mol
Exact Mass302.09
IUPAC Name1-(2-ethoxyethyl)-2-(trifluoromethyl)benzimidazole-4-carboxylic acid
SMILESCCOCCn1c(C(F)(F)F)nc2c(C(=O)O)cccc21
InChIInChI=1S/C13H13F3N2O3/c1-2-21-7-6-18-9-5-3-4-8(11(19)20)10(9)17-12(18)13(14,15)16/h3-5H,2,6-7H2,1H3,(H,19,20)
InChIKeyAEHPIQPGPRFRBT-UHFFFAOYSA-N
XLogP2.79
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.25
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-cyclopropyl-1-(2-ethoxyethyl)benzimidazole-4-carboxylic acid
CID 115543140
1-(3-ethoxypropyl)-2-methylbenzimidazole-4-carboxylic acid
CID 113332181
2-tert-butyl-1-propylbenzimidazole-4-carboxylic acid
CID 113332177
1-[1-(2-hydroxyethyl)-2-(trifluoromethyl)benzimidazol-4-yl]ethanone
CID 134963333
1-pentan-3-yl-2-(trifluoromethyl)benzimidazole-4-carboxylic acid
CID 115542985
2-tert-butyl-1-(3-methoxypropyl)benzimidazole-4-carboxylic acid
CID 115543023
1-(2-ethoxyethyl)-2-oxoquinoline-4-carboxylic acid
CID 62041809
1-[2-(2-amino-2-oxoethoxy)ethyl]-2-methylbenzimidazole-4-carboxylic acid
CID 106240755
1-(2-methoxyethyl)-2-methylbenzimidazole-4-carboxylic acid
CID 115543015
2-tert-butyl-1-(2-methoxy-2-oxoethyl)benzimidazole-4-carboxylic acid
CID 115542843
1-(1-amino-1-oxopropan-2-yl)-2-(trifluoromethyl)benzimidazole-4-carboxylic acid
CID 115543098
2-ethyl-1-[3-(2-hydroxyethoxy)propyl]benzimidazole-4-carboxylic acid
CID 106304934

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyethyl)-2-(trifluoromethyl)benzimidazole-4-carboxylic acid?
The IUPAC name of 1-(2-ethoxyethyl)-2-(trifluoromethyl)benzimidazole-4-carboxylic acid (CID 115543142) is 1-(2-ethoxyethyl)-2-(trifluoromethyl)benzimidazole-4-carboxylic acid.
What is the SMILES notation for 1-(2-ethoxyethyl)-2-(trifluoromethyl)benzimidazole-4-carboxylic acid?
The canonical SMILES for 1-(2-ethoxyethyl)-2-(trifluoromethyl)benzimidazole-4-carboxylic acid is CCOCCn1c(C(F)(F)F)nc2c(C(=O)O)cccc21.
What is the InChIKey of 1-(2-ethoxyethyl)-2-(trifluoromethyl)benzimidazole-4-carboxylic acid?
The InChIKey is AEHPIQPGPRFRBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O3/c1-2-21-7-6-18-9-5-3-4-8(11(19)20)10(9)17-12(18)13(14,15)16/h3-5H,2,6-7H2,1H3,(H,19,20).
What are the key properties of 1-(2-ethoxyethyl)-2-(trifluoromethyl)benzimidazole-4-carboxylic acid?
1-(2-ethoxyethyl)-2-(trifluoromethyl)benzimidazole-4-carboxylic acid has a molecular weight of 302.25 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyethyl)-2-(trifluoromethyl)benzimidazole-4-carboxylic acid is sourced from PubChem (CID 115543142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).