2-[6-chloro-2-methyl-5-(trifluoromethyl)-1H-benzimidazol-4-yl]ethyl acetate

C13H12ClF3N2O2 — CID 139810098

IUPAC2-[6-chloro-2-methyl-5-(trifluoromethyl)-1H-benzimidazol-4-yl]ethyl acetate
SMILESCC(=O)OCCc1c(C(F)(F)F)c(Cl)cc2[nH]c(C)nc12
InChIInChI=1S/C13H12ClF3N2O2/c1-6-18-10-5-9(14)11(13(15,16)17)8(12(10)19-6)3-4-21-7(2)20/h5H,3-4H2,1-2H3,(H,18,19)
InChIKeyXUQPQWWVRUOAKB-UHFFFAOYSA-N
MW320.70 g/mol
LogP3.65
Rot. Bonds3

About 2-[6-chloro-2-methyl-5-(trifluoromethyl)-1H-benzimidazol-4-yl]ethyl acetate

2-[6-chloro-2-methyl-5-(trifluoromethyl)-1H-benzimidazol-4-yl]ethyl acetate (PubChem CID 139810098) has the molecular formula C13H12ClF3N2O2 and a molecular weight of 320.70 g/mol. Its IUPAC name is 2-[6-chloro-2-methyl-5-(trifluoromethyl)-1H-benzimidazol-4-yl]ethyl acetate.

Molecular Properties

Compound Name2-[6-chloro-2-methyl-5-(trifluoromethyl)-1H-benzimidazol-4-yl]ethyl acetate
PubChem CID139810098
Molecular FormulaC13H12ClF3N2O2
Molecular Weight320.70 g/mol
Exact Mass320.05
IUPAC Name2-[6-chloro-2-methyl-5-(trifluoromethyl)-1H-benzimidazol-4-yl]ethyl acetate
SMILESCC(=O)OCCc1c(C(F)(F)F)c(Cl)cc2[nH]c(C)nc12
InChIInChI=1S/C13H12ClF3N2O2/c1-6-18-10-5-9(14)11(13(15,16)17)8(12(10)19-6)3-4-21-7(2)20/h5H,3-4H2,1-2H3,(H,18,19)
InChIKeyXUQPQWWVRUOAKB-UHFFFAOYSA-N
XLogP3.65
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.70
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-2-methyl-5-(trifluoromethyl)-1H-benzimidazol-4-yl]ethyl acetate?
The IUPAC name of 2-[6-chloro-2-methyl-5-(trifluoromethyl)-1H-benzimidazol-4-yl]ethyl acetate (CID 139810098) is 2-[6-chloro-2-methyl-5-(trifluoromethyl)-1H-benzimidazol-4-yl]ethyl acetate.
What is the SMILES notation for 2-[6-chloro-2-methyl-5-(trifluoromethyl)-1H-benzimidazol-4-yl]ethyl acetate?
The canonical SMILES for 2-[6-chloro-2-methyl-5-(trifluoromethyl)-1H-benzimidazol-4-yl]ethyl acetate is CC(=O)OCCc1c(C(F)(F)F)c(Cl)cc2[nH]c(C)nc12.
What is the InChIKey of 2-[6-chloro-2-methyl-5-(trifluoromethyl)-1H-benzimidazol-4-yl]ethyl acetate?
The InChIKey is XUQPQWWVRUOAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF3N2O2/c1-6-18-10-5-9(14)11(13(15,16)17)8(12(10)19-6)3-4-21-7(2)20/h5H,3-4H2,1-2H3,(H,18,19).
What are the key properties of 2-[6-chloro-2-methyl-5-(trifluoromethyl)-1H-benzimidazol-4-yl]ethyl acetate?
2-[6-chloro-2-methyl-5-(trifluoromethyl)-1H-benzimidazol-4-yl]ethyl acetate has a molecular weight of 320.70 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-2-methyl-5-(trifluoromethyl)-1H-benzimidazol-4-yl]ethyl acetate is sourced from PubChem (CID 139810098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).