bis(1H-benzimidazol-3-ium);bis(2,2,2-trifluoroacetate)

C18H14F6N4O4 — CID 161336228

IUPACbis(1H-benzimidazol-3-ium);bis(2,2,2-trifluoroacetate)
SMILESO=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.c1ccc2[nH+]c[nH]c2c1.c1ccc2[nH+]c[nH]c2c1
InChIInChI=1S/2C7H6N2.2C2HF3O2/c2*1-2-4-7-6(3-1)8-5-9-7;2*3-2(4,5)1(6)7/h2*1-5H,(H,8,9);2*(H,6,7)
InChIKeyVMBMCQYOFHVFDB-UHFFFAOYSA-N
MW464.32 g/mol
LogP0.56
Rot. Bonds

About bis(1H-benzimidazol-3-ium);bis(2,2,2-trifluoroacetate)

bis(1H-benzimidazol-3-ium);bis(2,2,2-trifluoroacetate) (PubChem CID 161336228) has the molecular formula C18H14F6N4O4 and a molecular weight of 464.32 g/mol. Its IUPAC name is bis(1H-benzimidazol-3-ium);bis(2,2,2-trifluoroacetate).

Molecular Properties

Compound Namebis(1H-benzimidazol-3-ium);bis(2,2,2-trifluoroacetate)
PubChem CID161336228
Molecular FormulaC18H14F6N4O4
Molecular Weight464.32 g/mol
Exact Mass464.09
IUPAC Namebis(1H-benzimidazol-3-ium);bis(2,2,2-trifluoroacetate)
SMILESO=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.c1ccc2[nH+]c[nH]c2c1.c1ccc2[nH+]c[nH]c2c1
InChIInChI=1S/2C7H6N2.2C2HF3O2/c2*1-2-4-7-6(3-1)8-5-9-7;2*3-2(4,5)1(6)7/h2*1-5H,(H,8,9);2*(H,6,7)
InChIKeyVMBMCQYOFHVFDB-UHFFFAOYSA-N
XLogP0.56
TPSA140.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.32
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze bis(1H-benzimidazol-3-ium);bis(2,2,2-trifluoroacetate) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(1H-benzimidazol-3-ium);bis(2,2,2-trifluoroacetate)?
The IUPAC name of bis(1H-benzimidazol-3-ium);bis(2,2,2-trifluoroacetate) (CID 161336228) is bis(1H-benzimidazol-3-ium);bis(2,2,2-trifluoroacetate).
What is the SMILES notation for bis(1H-benzimidazol-3-ium);bis(2,2,2-trifluoroacetate)?
The canonical SMILES for bis(1H-benzimidazol-3-ium);bis(2,2,2-trifluoroacetate) is O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.c1ccc2[nH+]c[nH]c2c1.c1ccc2[nH+]c[nH]c2c1.
What is the InChIKey of bis(1H-benzimidazol-3-ium);bis(2,2,2-trifluoroacetate)?
The InChIKey is VMBMCQYOFHVFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H6N2.2C2HF3O2/c2*1-2-4-7-6(3-1)8-5-9-7;2*3-2(4,5)1(6)7/h2*1-5H,(H,8,9);2*(H,6,7).
What are the key properties of bis(1H-benzimidazol-3-ium);bis(2,2,2-trifluoroacetate)?
bis(1H-benzimidazol-3-ium);bis(2,2,2-trifluoroacetate) has a molecular weight of 464.32 g/mol, XLogP of 0.56, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1H-benzimidazol-3-ium);bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 161336228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).