3-[5,6-difluoro-2-[(E)-2-phenylethenyl]benzimidazol-1-yl]-2-methylpropanenitrile

C19H15F2N3 — CID 82146302

IUPAC3-[5,6-difluoro-2-[(E)-2-phenylethenyl]benzimidazol-1-yl]-2-methylpropanenitrile
SMILESCC(C#N)Cn1c(/C=C/c2ccccc2)nc2cc(F)c(F)cc21
InChIInChI=1S/C19H15F2N3/c1-13(11-22)12-24-18-10-16(21)15(20)9-17(18)23-19(24)8-7-14-5-3-2-4-6-14/h2-10,13H,12H2,1H3/b8-7+
InChIKeyGBWUEJSBVLXANV-BQYQJAHWSA-N
MW323.35 g/mol
LogP4.64
Rot. Bonds4

About 3-[5,6-difluoro-2-[(E)-2-phenylethenyl]benzimidazol-1-yl]-2-methylpropanenitrile

3-[5,6-difluoro-2-[(E)-2-phenylethenyl]benzimidazol-1-yl]-2-methylpropanenitrile (PubChem CID 82146302) has the molecular formula C19H15F2N3 and a molecular weight of 323.35 g/mol. Its IUPAC name is 3-[5,6-difluoro-2-[(E)-2-phenylethenyl]benzimidazol-1-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name3-[5,6-difluoro-2-[(E)-2-phenylethenyl]benzimidazol-1-yl]-2-methylpropanenitrile
PubChem CID82146302
Molecular FormulaC19H15F2N3
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Name3-[5,6-difluoro-2-[(E)-2-phenylethenyl]benzimidazol-1-yl]-2-methylpropanenitrile
SMILESCC(C#N)Cn1c(/C=C/c2ccccc2)nc2cc(F)c(F)cc21
InChIInChI=1S/C19H15F2N3/c1-13(11-22)12-24-18-10-16(21)15(20)9-17(18)23-19(24)8-7-14-5-3-2-4-6-14/h2-10,13H,12H2,1H3/b8-7+
InChIKeyGBWUEJSBVLXANV-BQYQJAHWSA-N
XLogP4.64
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[(E)-2-phenylethenyl]benzimidazol-1-yl]acetonitrile
CID 82144934
3-(5,6-dichloro-2-ethylbenzimidazol-1-yl)-2-methylpropanenitrile
CID 82145975
2-[(E)-2-(4-methylphenyl)ethenyl]-1-(2-methylpropyl)benzimidazole
CID 157188103
3-(5,6-dichloro-2-methylbenzimidazol-1-yl)-2-methylpropanenitrile
CID 82145962
1-[(3-fluorophenyl)methyl]-5,6-dimethyl-2-[(E)-2-phenylethenyl]benzimidazole
CID 6183360
2-[2-(3-bromophenyl)ethenyl]-1-(2-methylpropyl)benzimidazole
CID 4631571
1-benzyl-5,6-dibromo-2-[(E)-2-phenylethenyl]benzimidazole
CID 163479555
2-[5,6-dimethoxy-2-[(E)-2-phenylethenyl]benzimidazol-1-yl]ethanol
CID 82149384
3-(2-benzyl-5,6-difluorobenzimidazol-1-yl)propanenitrile
CID 82146243
ethyl 2-[5,6-dimethyl-2-(2-phenylethenyl)benzimidazol-1-yl]acetate
CID 3421062
4-[5,6-dimethyl-2-[(E)-2-(4-methylphenyl)ethenyl]benzimidazol-1-yl]butanenitrile
CID 82150474
3-(5,6-dimethyl-2-thiophen-2-ylbenzimidazol-1-yl)-2-methylpropanenitrile
CID 82145169

Frequently Asked Questions

What is the IUPAC name of 3-[5,6-difluoro-2-[(E)-2-phenylethenyl]benzimidazol-1-yl]-2-methylpropanenitrile?
The IUPAC name of 3-[5,6-difluoro-2-[(E)-2-phenylethenyl]benzimidazol-1-yl]-2-methylpropanenitrile (CID 82146302) is 3-[5,6-difluoro-2-[(E)-2-phenylethenyl]benzimidazol-1-yl]-2-methylpropanenitrile.
What is the SMILES notation for 3-[5,6-difluoro-2-[(E)-2-phenylethenyl]benzimidazol-1-yl]-2-methylpropanenitrile?
The canonical SMILES for 3-[5,6-difluoro-2-[(E)-2-phenylethenyl]benzimidazol-1-yl]-2-methylpropanenitrile is CC(C#N)Cn1c(/C=C/c2ccccc2)nc2cc(F)c(F)cc21.
What is the InChIKey of 3-[5,6-difluoro-2-[(E)-2-phenylethenyl]benzimidazol-1-yl]-2-methylpropanenitrile?
The InChIKey is GBWUEJSBVLXANV-BQYQJAHWSA-N. The full InChI is InChI=1S/C19H15F2N3/c1-13(11-22)12-24-18-10-16(21)15(20)9-17(18)23-19(24)8-7-14-5-3-2-4-6-14/h2-10,13H,12H2,1H3/b8-7+.
What are the key properties of 3-[5,6-difluoro-2-[(E)-2-phenylethenyl]benzimidazol-1-yl]-2-methylpropanenitrile?
3-[5,6-difluoro-2-[(E)-2-phenylethenyl]benzimidazol-1-yl]-2-methylpropanenitrile has a molecular weight of 323.35 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5,6-difluoro-2-[(E)-2-phenylethenyl]benzimidazol-1-yl]-2-methylpropanenitrile is sourced from PubChem (CID 82146302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).