2-(6-fluoro-2,3-dihydro-1,4-benzodioxin-2-yl)-6-pyridin-4-yl-1H-benzimidazole;2,2,2-trifluoroacetic acid

C22H15F4N3O4 — CID 117074797

IUPAC2-(6-fluoro-2,3-dihydro-1,4-benzodioxin-2-yl)-6-pyridin-4-yl-1H-benzimidazole;2,2,2-trifluoroacetic acid
SMILESFc1ccc2c(c1)OCC(c1nc3ccc(-c4ccncc4)cc3[nH]1)O2.O=C(O)C(F)(F)F
InChIInChI=1S/C20H14FN3O2.C2HF3O2/c21-14-2-4-17-18(10-14)25-11-19(26-17)20-23-15-3-1-13(9-16(15)24-20)12-5-7-22-8-6-12;3-2(4,5)1(6)7/h1-10,19H,11H2,(H,23,24);(H,6,7)
InChIKeyHLURUKDCVUMJFN-UHFFFAOYSA-N
MW461.37 g/mol
LogP4.91
Rot. Bonds2

About 2-(6-fluoro-2,3-dihydro-1,4-benzodioxin-2-yl)-6-pyridin-4-yl-1H-benzimidazole;2,2,2-trifluoroacetic acid

2-(6-fluoro-2,3-dihydro-1,4-benzodioxin-2-yl)-6-pyridin-4-yl-1H-benzimidazole;2,2,2-trifluoroacetic acid (PubChem CID 117074797) has the molecular formula C22H15F4N3O4 and a molecular weight of 461.37 g/mol. Its IUPAC name is 2-(6-fluoro-2,3-dihydro-1,4-benzodioxin-2-yl)-6-pyridin-4-yl-1H-benzimidazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(6-fluoro-2,3-dihydro-1,4-benzodioxin-2-yl)-6-pyridin-4-yl-1H-benzimidazole;2,2,2-trifluoroacetic acid
PubChem CID117074797
Molecular FormulaC22H15F4N3O4
Molecular Weight461.37 g/mol
Exact Mass461.10
IUPAC Name2-(6-fluoro-2,3-dihydro-1,4-benzodioxin-2-yl)-6-pyridin-4-yl-1H-benzimidazole;2,2,2-trifluoroacetic acid
SMILESFc1ccc2c(c1)OCC(c1nc3ccc(-c4ccncc4)cc3[nH]1)O2.O=C(O)C(F)(F)F
InChIInChI=1S/C20H14FN3O2.C2HF3O2/c21-14-2-4-17-18(10-14)25-11-19(26-17)20-23-15-3-1-13(9-16(15)24-20)12-5-7-22-8-6-12;3-2(4,5)1(6)7/h1-10,19H,11H2,(H,23,24);(H,6,7)
InChIKeyHLURUKDCVUMJFN-UHFFFAOYSA-N
XLogP4.91
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.37
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(6-fluoro-2,3-dihydro-1,4-benzodioxin-2-yl)-6-pyridin-4-yl-1H-benzimidazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(6-fluoro-2,3-dihydro-1,4-benzodioxin-2-yl)-6-pyridin-4-yl-1H-benzimidazole;2,2,2-trifluoroacetic acid (CID 117074797) is 2-(6-fluoro-2,3-dihydro-1,4-benzodioxin-2-yl)-6-pyridin-4-yl-1H-benzimidazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(6-fluoro-2,3-dihydro-1,4-benzodioxin-2-yl)-6-pyridin-4-yl-1H-benzimidazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(6-fluoro-2,3-dihydro-1,4-benzodioxin-2-yl)-6-pyridin-4-yl-1H-benzimidazole;2,2,2-trifluoroacetic acid is Fc1ccc2c(c1)OCC(c1nc3ccc(-c4ccncc4)cc3[nH]1)O2.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(6-fluoro-2,3-dihydro-1,4-benzodioxin-2-yl)-6-pyridin-4-yl-1H-benzimidazole;2,2,2-trifluoroacetic acid?
The InChIKey is HLURUKDCVUMJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FN3O2.C2HF3O2/c21-14-2-4-17-18(10-14)25-11-19(26-17)20-23-15-3-1-13(9-16(15)24-20)12-5-7-22-8-6-12;3-2(4,5)1(6)7/h1-10,19H,11H2,(H,23,24);(H,6,7).
What are the key properties of 2-(6-fluoro-2,3-dihydro-1,4-benzodioxin-2-yl)-6-pyridin-4-yl-1H-benzimidazole;2,2,2-trifluoroacetic acid?
2-(6-fluoro-2,3-dihydro-1,4-benzodioxin-2-yl)-6-pyridin-4-yl-1H-benzimidazole;2,2,2-trifluoroacetic acid has a molecular weight of 461.37 g/mol, XLogP of 4.91, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-fluoro-2,3-dihydro-1,4-benzodioxin-2-yl)-6-pyridin-4-yl-1H-benzimidazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117074797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).