[2-(trifluoromethyl)-1H-benzimidazol-4-yl] acetate

C10H7F3N2O2 — CID 76845861

IUPAC[2-(trifluoromethyl)-1H-benzimidazol-4-yl] acetate
SMILESCC(=O)Oc1cccc2[nH]c(C(F)(F)F)nc12
InChIInChI=1S/C10H7F3N2O2/c1-5(16)17-7-4-2-3-6-8(7)15-9(14-6)10(11,12)13/h2-4H,1H3,(H,14,15)
InChIKeyFRZREWLDVWXTLH-UHFFFAOYSA-N
MW244.17 g/mol
LogP2.51
Rot. Bonds1

About [2-(trifluoromethyl)-1H-benzimidazol-4-yl] acetate

[2-(trifluoromethyl)-1H-benzimidazol-4-yl] acetate (PubChem CID 76845861) has the molecular formula C10H7F3N2O2 and a molecular weight of 244.17 g/mol. Its IUPAC name is [2-(trifluoromethyl)-1H-benzimidazol-4-yl] acetate.

Molecular Properties

Compound Name[2-(trifluoromethyl)-1H-benzimidazol-4-yl] acetate
PubChem CID76845861
Molecular FormulaC10H7F3N2O2
Molecular Weight244.17 g/mol
Exact Mass244.05
IUPAC Name[2-(trifluoromethyl)-1H-benzimidazol-4-yl] acetate
SMILESCC(=O)Oc1cccc2[nH]c(C(F)(F)F)nc12
InChIInChI=1S/C10H7F3N2O2/c1-5(16)17-7-4-2-3-6-8(7)15-9(14-6)10(11,12)13/h2-4H,1H3,(H,14,15)
InChIKeyFRZREWLDVWXTLH-UHFFFAOYSA-N
XLogP2.51
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.17
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethanamine
CID 142643857
N-(2,3-dichlorophenoxy)-2-(trifluoromethyl)-1H-benzimidazole-4-carboxamide
CID 54303424
1-(4-methoxy-1H-benzimidazol-2-yl)ethanone
CID 18316612
(9-acetyloxyphenazin-1-yl) acetate
CID 611384
[3-hydroxy-2-(trifluoromethyl)phenyl] acetate
CID 164772519
(6-methylphenazin-1-yl) acetate
CID 610919
4-(2-piperazin-1-ylethoxy)-2-(trifluoromethyl)-1H-benzimidazole
CID 58646073
N-(dibutyl-λ4-sulfanylidene)-2-(trifluoromethyl)-1H-benzimidazole-4-carboxamide
CID 58422638
1-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]ethanone
CID 83450578
[2-(1H-indol-2-yl)phenyl] acetate
CID 155537678
5-bromo-4-fluoro-2-(trifluoromethyl)-1H-benzimidazole
CID 122235439
2-tert-butyl-1H-benzimidazole-4-carboxylic acid
CID 58856136

Frequently Asked Questions

What is the IUPAC name of [2-(trifluoromethyl)-1H-benzimidazol-4-yl] acetate?
The IUPAC name of [2-(trifluoromethyl)-1H-benzimidazol-4-yl] acetate (CID 76845861) is [2-(trifluoromethyl)-1H-benzimidazol-4-yl] acetate.
What is the SMILES notation for [2-(trifluoromethyl)-1H-benzimidazol-4-yl] acetate?
The canonical SMILES for [2-(trifluoromethyl)-1H-benzimidazol-4-yl] acetate is CC(=O)Oc1cccc2[nH]c(C(F)(F)F)nc12.
What is the InChIKey of [2-(trifluoromethyl)-1H-benzimidazol-4-yl] acetate?
The InChIKey is FRZREWLDVWXTLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3N2O2/c1-5(16)17-7-4-2-3-6-8(7)15-9(14-6)10(11,12)13/h2-4H,1H3,(H,14,15).
What are the key properties of [2-(trifluoromethyl)-1H-benzimidazol-4-yl] acetate?
[2-(trifluoromethyl)-1H-benzimidazol-4-yl] acetate has a molecular weight of 244.17 g/mol, XLogP of 2.51, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(trifluoromethyl)-1H-benzimidazol-4-yl] acetate is sourced from PubChem (CID 76845861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).