bis(1H-benzimidazole);bis(2,2,2-trifluoroacetic acid)

C18H14F6N4O4 — CID 171929061

IUPACbis(1H-benzimidazole);bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc2[nH]cnc2c1.c1ccc2[nH]cnc2c1
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
LogP4.39
Rot. Bonds

About bis(1H-benzimidazole);bis(2,2,2-trifluoroacetic acid)

bis(1H-benzimidazole);bis(2,2,2-trifluoroacetic acid) (PubChem CID 171929061) has the molecular formula C18H14F6N4O4 and a molecular weight of 464.32 g/mol. Its IUPAC name is bis(1H-benzimidazole);bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Namebis(1H-benzimidazole);bis(2,2,2-trifluoroacetic acid)
PubChem CID171929061
Molecular FormulaC18H14F6N4O4
Molecular Weight464.32 g/mol
Exact Mass464.09
IUPAC Namebis(1H-benzimidazole);bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc2[nH]cnc2c1.c1ccc2[nH]cnc2c1
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
XLogP4.39
TPSA131.96 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.32
LogP ≤ 54.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of bis(1H-benzimidazole);bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of bis(1H-benzimidazole);bis(2,2,2-trifluoroacetic acid) (CID 171929061) is bis(1H-benzimidazole);bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for bis(1H-benzimidazole);bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for bis(1H-benzimidazole);bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc2[nH]cnc2c1.c1ccc2[nH]cnc2c1.
What is the InChIKey of bis(1H-benzimidazole);bis(2,2,2-trifluoroacetic acid)?
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-benzimidazole);bis(2,2,2-trifluoroacetic acid)?
bis(1H-benzimidazole);bis(2,2,2-trifluoroacetic acid) has a molecular weight of 464.32 g/mol, XLogP of 4.39, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1H-benzimidazole);bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171929061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).