1-ethyl-3-methyl-2-(trifluoromethyl)-2H-benzimidazole;methyl hydrogen sulfate

C12H17F3N2O4S — CID 174843150

IUPAC1-ethyl-3-methyl-2-(trifluoromethyl)-2H-benzimidazole;methyl hydrogen sulfate
SMILESCCN1c2ccccc2N(C)C1C(F)(F)F.COS(=O)(=O)O
InChIInChI=1S/C11H13F3N2.CH4O4S/c1-3-16-9-7-5-4-6-8(9)15(2)10(16)11(12,13)14;1-5-6(2,3)4/h4-7,10H,3H2,1-2H3;1H3,(H,2,3,4)
InChIKeyOCACFSFCMVZRMP-UHFFFAOYSA-N
MW342.34 g/mol
LogP2.29
Rot. Bonds2

About 1-ethyl-3-methyl-2-(trifluoromethyl)-2H-benzimidazole;methyl hydrogen sulfate

1-ethyl-3-methyl-2-(trifluoromethyl)-2H-benzimidazole;methyl hydrogen sulfate (PubChem CID 174843150) has the molecular formula C12H17F3N2O4S and a molecular weight of 342.34 g/mol. Its IUPAC name is 1-ethyl-3-methyl-2-(trifluoromethyl)-2H-benzimidazole;methyl hydrogen sulfate.

Molecular Properties

Compound Name1-ethyl-3-methyl-2-(trifluoromethyl)-2H-benzimidazole;methyl hydrogen sulfate
PubChem CID174843150
Molecular FormulaC12H17F3N2O4S
Molecular Weight342.34 g/mol
Exact Mass342.09
IUPAC Name1-ethyl-3-methyl-2-(trifluoromethyl)-2H-benzimidazole;methyl hydrogen sulfate
SMILESCCN1c2ccccc2N(C)C1C(F)(F)F.COS(=O)(=O)O
InChIInChI=1S/C11H13F3N2.CH4O4S/c1-3-16-9-7-5-4-6-8(9)15(2)10(16)11(12,13)14;1-5-6(2,3)4/h4-7,10H,3H2,1-2H3;1H3,(H,2,3,4)
InChIKeyOCACFSFCMVZRMP-UHFFFAOYSA-N
XLogP2.29
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.34
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-methyl-2-(trifluoromethyl)-2H-benzimidazole;methyl hydrogen sulfate?
The IUPAC name of 1-ethyl-3-methyl-2-(trifluoromethyl)-2H-benzimidazole;methyl hydrogen sulfate (CID 174843150) is 1-ethyl-3-methyl-2-(trifluoromethyl)-2H-benzimidazole;methyl hydrogen sulfate.
What is the SMILES notation for 1-ethyl-3-methyl-2-(trifluoromethyl)-2H-benzimidazole;methyl hydrogen sulfate?
The canonical SMILES for 1-ethyl-3-methyl-2-(trifluoromethyl)-2H-benzimidazole;methyl hydrogen sulfate is CCN1c2ccccc2N(C)C1C(F)(F)F.COS(=O)(=O)O.
What is the InChIKey of 1-ethyl-3-methyl-2-(trifluoromethyl)-2H-benzimidazole;methyl hydrogen sulfate?
The InChIKey is OCACFSFCMVZRMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2.CH4O4S/c1-3-16-9-7-5-4-6-8(9)15(2)10(16)11(12,13)14;1-5-6(2,3)4/h4-7,10H,3H2,1-2H3;1H3,(H,2,3,4).
What are the key properties of 1-ethyl-3-methyl-2-(trifluoromethyl)-2H-benzimidazole;methyl hydrogen sulfate?
1-ethyl-3-methyl-2-(trifluoromethyl)-2H-benzimidazole;methyl hydrogen sulfate has a molecular weight of 342.34 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-methyl-2-(trifluoromethyl)-2H-benzimidazole;methyl hydrogen sulfate is sourced from PubChem (CID 174843150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).