2-[2-(oxan-4-yl)ethenyl]-6-[3-(trifluoromethyl)-2-pyridinyl]-1H-benzimidazole;hydrochloride

C20H19ClF3N3O — CID 68772814

IUPAC2-[2-(oxan-4-yl)ethenyl]-6-[3-(trifluoromethyl)-2-pyridinyl]-1H-benzimidazole;hydrochloride
SMILESCl.FC(F)(F)c1cccnc1-c1ccc2nc(C=CC3CCOCC3)[nH]c2c1
InChIInChI=1S/C20H18F3N3O.ClH/c21-20(22,23)15-2-1-9-24-19(15)14-4-5-16-17(12-14)26-18(25-16)6-3-13-7-10-27-11-8-13;/h1-6,9,12-13H,7-8,10-11H2,(H,25,26);1H
InChIKeyZXSFQHRJABPEHZ-UHFFFAOYSA-N
MW409.84 g/mol
LogP5.51
Rot. Bonds3

About 2-[2-(oxan-4-yl)ethenyl]-6-[3-(trifluoromethyl)-2-pyridinyl]-1H-benzimidazole;hydrochloride

2-[2-(oxan-4-yl)ethenyl]-6-[3-(trifluoromethyl)-2-pyridinyl]-1H-benzimidazole;hydrochloride (PubChem CID 68772814) has the molecular formula C20H19ClF3N3O and a molecular weight of 409.84 g/mol. Its IUPAC name is 2-[2-(oxan-4-yl)ethenyl]-6-[3-(trifluoromethyl)-2-pyridinyl]-1H-benzimidazole;hydrochloride.

Molecular Properties

Compound Name2-[2-(oxan-4-yl)ethenyl]-6-[3-(trifluoromethyl)-2-pyridinyl]-1H-benzimidazole;hydrochloride
PubChem CID68772814
Molecular FormulaC20H19ClF3N3O
Molecular Weight409.84 g/mol
Exact Mass409.12
IUPAC Name2-[2-(oxan-4-yl)ethenyl]-6-[3-(trifluoromethyl)-2-pyridinyl]-1H-benzimidazole;hydrochloride
SMILESCl.FC(F)(F)c1cccnc1-c1ccc2nc(C=CC3CCOCC3)[nH]c2c1
InChIInChI=1S/C20H18F3N3O.ClH/c21-20(22,23)15-2-1-9-24-19(15)14-4-5-16-17(12-14)26-18(25-16)6-3-13-7-10-27-11-8-13;/h1-6,9,12-13H,7-8,10-11H2,(H,25,26);1H
InChIKeyZXSFQHRJABPEHZ-UHFFFAOYSA-N
XLogP5.51
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.84
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(oxan-4-yl)ethenyl]-6-[3-(trifluoromethyl)-2-pyridinyl]-1H-benzimidazole;hydrochloride?
The IUPAC name of 2-[2-(oxan-4-yl)ethenyl]-6-[3-(trifluoromethyl)-2-pyridinyl]-1H-benzimidazole;hydrochloride (CID 68772814) is 2-[2-(oxan-4-yl)ethenyl]-6-[3-(trifluoromethyl)-2-pyridinyl]-1H-benzimidazole;hydrochloride.
What is the SMILES notation for 2-[2-(oxan-4-yl)ethenyl]-6-[3-(trifluoromethyl)-2-pyridinyl]-1H-benzimidazole;hydrochloride?
The canonical SMILES for 2-[2-(oxan-4-yl)ethenyl]-6-[3-(trifluoromethyl)-2-pyridinyl]-1H-benzimidazole;hydrochloride is Cl.FC(F)(F)c1cccnc1-c1ccc2nc(C=CC3CCOCC3)[nH]c2c1.
What is the InChIKey of 2-[2-(oxan-4-yl)ethenyl]-6-[3-(trifluoromethyl)-2-pyridinyl]-1H-benzimidazole;hydrochloride?
The InChIKey is ZXSFQHRJABPEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O.ClH/c21-20(22,23)15-2-1-9-24-19(15)14-4-5-16-17(12-14)26-18(25-16)6-3-13-7-10-27-11-8-13;/h1-6,9,12-13H,7-8,10-11H2,(H,25,26);1H.
What are the key properties of 2-[2-(oxan-4-yl)ethenyl]-6-[3-(trifluoromethyl)-2-pyridinyl]-1H-benzimidazole;hydrochloride?
2-[2-(oxan-4-yl)ethenyl]-6-[3-(trifluoromethyl)-2-pyridinyl]-1H-benzimidazole;hydrochloride has a molecular weight of 409.84 g/mol, XLogP of 5.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(oxan-4-yl)ethenyl]-6-[3-(trifluoromethyl)-2-pyridinyl]-1H-benzimidazole;hydrochloride is sourced from PubChem (CID 68772814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).