2-[2-(oxan-4-yl)ethenyl]-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazole

C21H19F3N2O — CID 68770291

IUPAC2-[2-(oxan-4-yl)ethenyl]-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazole
SMILESFC(F)(F)c1ccccc1-c1ccc2nc(C=CC3CCOCC3)[nH]c2c1
InChIInChI=1S/C21H19F3N2O/c22-21(23,24)17-4-2-1-3-16(17)15-6-7-18-19(13-15)26-20(25-18)8-5-14-9-11-27-12-10-14/h1-8,13-14H,9-12H2,(H,25,26)
InChIKeyJNECPFJVZABNRG-UHFFFAOYSA-N
MW372.39 g/mol
LogP5.69
Rot. Bonds3

About 2-[2-(oxan-4-yl)ethenyl]-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazole

2-[2-(oxan-4-yl)ethenyl]-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazole (PubChem CID 68770291) has the molecular formula C21H19F3N2O and a molecular weight of 372.39 g/mol. Its IUPAC name is 2-[2-(oxan-4-yl)ethenyl]-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[2-(oxan-4-yl)ethenyl]-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazole
PubChem CID68770291
Molecular FormulaC21H19F3N2O
Molecular Weight372.39 g/mol
Exact Mass372.14
IUPAC Name2-[2-(oxan-4-yl)ethenyl]-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazole
SMILESFC(F)(F)c1ccccc1-c1ccc2nc(C=CC3CCOCC3)[nH]c2c1
InChIInChI=1S/C21H19F3N2O/c22-21(23,24)17-4-2-1-3-16(17)15-6-7-18-19(13-15)26-20(25-18)8-5-14-9-11-27-12-10-14/h1-8,13-14H,9-12H2,(H,25,26)
InChIKeyJNECPFJVZABNRG-UHFFFAOYSA-N
XLogP5.69
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.39
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(oxan-4-yl)ethenyl]-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazole?
The IUPAC name of 2-[2-(oxan-4-yl)ethenyl]-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazole (CID 68770291) is 2-[2-(oxan-4-yl)ethenyl]-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazole.
What is the SMILES notation for 2-[2-(oxan-4-yl)ethenyl]-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazole?
The canonical SMILES for 2-[2-(oxan-4-yl)ethenyl]-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazole is FC(F)(F)c1ccccc1-c1ccc2nc(C=CC3CCOCC3)[nH]c2c1.
What is the InChIKey of 2-[2-(oxan-4-yl)ethenyl]-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazole?
The InChIKey is JNECPFJVZABNRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O/c22-21(23,24)17-4-2-1-3-16(17)15-6-7-18-19(13-15)26-20(25-18)8-5-14-9-11-27-12-10-14/h1-8,13-14H,9-12H2,(H,25,26).
What are the key properties of 2-[2-(oxan-4-yl)ethenyl]-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazole?
2-[2-(oxan-4-yl)ethenyl]-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazole has a molecular weight of 372.39 g/mol, XLogP of 5.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(oxan-4-yl)ethenyl]-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazole is sourced from PubChem (CID 68770291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).