2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydro-1H-benzimidazole-4-carboxylic acid

C12H15F3N2O3 — CID 103213740

IUPAC2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydro-1H-benzimidazole-4-carboxylic acid
SMILESO=C(O)C1CCCc2[nH]c(CCOCC(F)(F)F)nc21
InChIInChI=1S/C12H15F3N2O3/c13-12(14,15)6-20-5-4-9-16-8-3-1-2-7(11(18)19)10(8)17-9/h7H,1-6H2,(H,16,17)(H,18,19)
InChIKeyWZEVGEUZZMRVPP-UHFFFAOYSA-N
MW292.26 g/mol
LogP2.04
Rot. Bonds5

About 2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydro-1H-benzimidazole-4-carboxylic acid

2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydro-1H-benzimidazole-4-carboxylic acid (PubChem CID 103213740) has the molecular formula C12H15F3N2O3 and a molecular weight of 292.26 g/mol. Its IUPAC name is 2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydro-1H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydro-1H-benzimidazole-4-carboxylic acid
PubChem CID103213740
Molecular FormulaC12H15F3N2O3
Molecular Weight292.26 g/mol
Exact Mass292.10
IUPAC Name2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydro-1H-benzimidazole-4-carboxylic acid
SMILESO=C(O)C1CCCc2[nH]c(CCOCC(F)(F)F)nc21
InChIInChI=1S/C12H15F3N2O3/c13-12(14,15)6-20-5-4-9-16-8-3-1-2-7(11(18)19)10(8)17-9/h7H,1-6H2,(H,16,17)(H,18,19)
InChIKeyWZEVGEUZZMRVPP-UHFFFAOYSA-N
XLogP2.04
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydro-1H-benzimidazole-4-carboxylic acid?
The IUPAC name of 2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydro-1H-benzimidazole-4-carboxylic acid (CID 103213740) is 2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydro-1H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydro-1H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydro-1H-benzimidazole-4-carboxylic acid is O=C(O)C1CCCc2[nH]c(CCOCC(F)(F)F)nc21.
What is the InChIKey of 2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydro-1H-benzimidazole-4-carboxylic acid?
The InChIKey is WZEVGEUZZMRVPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O3/c13-12(14,15)6-20-5-4-9-16-8-3-1-2-7(11(18)19)10(8)17-9/h7H,1-6H2,(H,16,17)(H,18,19).
What are the key properties of 2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydro-1H-benzimidazole-4-carboxylic acid?
2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydro-1H-benzimidazole-4-carboxylic acid has a molecular weight of 292.26 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydro-1H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 103213740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).