6-(2-fluorophenyl)-2-[2-(oxan-4-yl)ethenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid

C22H20F4N2O3 — CID 67528509

IUPAC6-(2-fluorophenyl)-2-[2-(oxan-4-yl)ethenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid
SMILESFc1ccccc1-c1ccc2nc(C=CC3CCOCC3)[nH]c2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H19FN2O.C2HF3O2/c21-17-4-2-1-3-16(17)15-6-7-18-19(13-15)23-20(22-18)8-5-14-9-11-24-12-10-14;3-2(4,5)1(6)7/h1-8,13-14H,9-12H2,(H,22,23);(H,6,7)
InChIKeyYZLNASHXISYIRK-UHFFFAOYSA-N
MW436.41 g/mol
LogP5.44
Rot. Bonds3

About 6-(2-fluorophenyl)-2-[2-(oxan-4-yl)ethenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid

6-(2-fluorophenyl)-2-[2-(oxan-4-yl)ethenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid (PubChem CID 67528509) has the molecular formula C22H20F4N2O3 and a molecular weight of 436.41 g/mol. Its IUPAC name is 6-(2-fluorophenyl)-2-[2-(oxan-4-yl)ethenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-(2-fluorophenyl)-2-[2-(oxan-4-yl)ethenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid
PubChem CID67528509
Molecular FormulaC22H20F4N2O3
Molecular Weight436.41 g/mol
Exact Mass436.14
IUPAC Name6-(2-fluorophenyl)-2-[2-(oxan-4-yl)ethenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid
SMILESFc1ccccc1-c1ccc2nc(C=CC3CCOCC3)[nH]c2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H19FN2O.C2HF3O2/c21-17-4-2-1-3-16(17)15-6-7-18-19(13-15)23-20(22-18)8-5-14-9-11-24-12-10-14;3-2(4,5)1(6)7/h1-8,13-14H,9-12H2,(H,22,23);(H,6,7)
InChIKeyYZLNASHXISYIRK-UHFFFAOYSA-N
XLogP5.44
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.41
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(2-fluorophenyl)-2-[2-(oxan-4-yl)ethenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-(2-fluorophenyl)-2-[2-(oxan-4-yl)ethenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid (CID 67528509) is 6-(2-fluorophenyl)-2-[2-(oxan-4-yl)ethenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-(2-fluorophenyl)-2-[2-(oxan-4-yl)ethenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-(2-fluorophenyl)-2-[2-(oxan-4-yl)ethenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid is Fc1ccccc1-c1ccc2nc(C=CC3CCOCC3)[nH]c2c1.O=C(O)C(F)(F)F.
What is the InChIKey of 6-(2-fluorophenyl)-2-[2-(oxan-4-yl)ethenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid?
The InChIKey is YZLNASHXISYIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O.C2HF3O2/c21-17-4-2-1-3-16(17)15-6-7-18-19(13-15)23-20(22-18)8-5-14-9-11-24-12-10-14;3-2(4,5)1(6)7/h1-8,13-14H,9-12H2,(H,22,23);(H,6,7).
What are the key properties of 6-(2-fluorophenyl)-2-[2-(oxan-4-yl)ethenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid?
6-(2-fluorophenyl)-2-[2-(oxan-4-yl)ethenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid has a molecular weight of 436.41 g/mol, XLogP of 5.44, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-fluorophenyl)-2-[2-(oxan-4-yl)ethenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67528509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).