1H-benzimidazol-3-ium;2,2,2-trifluoroacetate

C9H7F3N2O2 — CID 67250353

IUPAC1H-benzimidazol-3-ium;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.c1ccc2[nH+]c[nH]c2c1
InChIInChI=1S/C7H6N2.C2HF3O2/c1-2-4-7-6(3-1)8-5-9-7;3-2(4,5)1(6)7/h1-5H,(H,8,9);(H,6,7)
InChIKeyJLTBOEOEGVJJCU-UHFFFAOYSA-N
MW232.16 g/mol
LogP0.28
Rot. Bonds

About 1H-benzimidazol-3-ium;2,2,2-trifluoroacetate

1H-benzimidazol-3-ium;2,2,2-trifluoroacetate (PubChem CID 67250353) has the molecular formula C9H7F3N2O2 and a molecular weight of 232.16 g/mol. Its IUPAC name is 1H-benzimidazol-3-ium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1H-benzimidazol-3-ium;2,2,2-trifluoroacetate
PubChem CID67250353
Molecular FormulaC9H7F3N2O2
Molecular Weight232.16 g/mol
Exact Mass232.05
IUPAC Name1H-benzimidazol-3-ium;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.c1ccc2[nH+]c[nH]c2c1
InChIInChI=1S/C7H6N2.C2HF3O2/c1-2-4-7-6(3-1)8-5-9-7;3-2(4,5)1(6)7/h1-5H,(H,8,9);(H,6,7)
InChIKeyJLTBOEOEGVJJCU-UHFFFAOYSA-N
XLogP0.28
TPSA70.06 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.16
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazol-3-ium;2,2,2-trifluoroacetate?
The IUPAC name of 1H-benzimidazol-3-ium;2,2,2-trifluoroacetate (CID 67250353) is 1H-benzimidazol-3-ium;2,2,2-trifluoroacetate.
What is the SMILES notation for 1H-benzimidazol-3-ium;2,2,2-trifluoroacetate?
The canonical SMILES for 1H-benzimidazol-3-ium;2,2,2-trifluoroacetate is O=C([O-])C(F)(F)F.c1ccc2[nH+]c[nH]c2c1.
What is the InChIKey of 1H-benzimidazol-3-ium;2,2,2-trifluoroacetate?
The InChIKey is JLTBOEOEGVJJCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2.C2HF3O2/c1-2-4-7-6(3-1)8-5-9-7;3-2(4,5)1(6)7/h1-5H,(H,8,9);(H,6,7).
What are the key properties of 1H-benzimidazol-3-ium;2,2,2-trifluoroacetate?
1H-benzimidazol-3-ium;2,2,2-trifluoroacetate has a molecular weight of 232.16 g/mol, XLogP of 0.28, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazol-3-ium;2,2,2-trifluoroacetate is sourced from PubChem (CID 67250353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).