4-ethenyl-3-methyl-7-[4-(trifluoromethoxy)phenyl]benzimidazole-5-carbonitrile

C18H12F3N3O — CID 168825442

IUPAC4-ethenyl-3-methyl-7-[4-(trifluoromethoxy)phenyl]benzimidazole-5-carbonitrile
SMILESC=Cc1c(C#N)cc(-c2ccc(OC(F)(F)F)cc2)c2ncn(C)c12
InChIInChI=1S/C18H12F3N3O/c1-3-14-12(9-22)8-15(16-17(14)24(2)10-23-16)11-4-6-13(7-5-11)25-18(19,20)21/h3-8,10H,1H2,2H3
InChIKeyLGMDTIIWMDMUPI-UHFFFAOYSA-N
MW343.31 g/mol
LogP4.65
Rot. Bonds3

About 4-ethenyl-3-methyl-7-[4-(trifluoromethoxy)phenyl]benzimidazole-5-carbonitrile

4-ethenyl-3-methyl-7-[4-(trifluoromethoxy)phenyl]benzimidazole-5-carbonitrile (PubChem CID 168825442) has the molecular formula C18H12F3N3O and a molecular weight of 343.31 g/mol. Its IUPAC name is 4-ethenyl-3-methyl-7-[4-(trifluoromethoxy)phenyl]benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name4-ethenyl-3-methyl-7-[4-(trifluoromethoxy)phenyl]benzimidazole-5-carbonitrile
PubChem CID168825442
Molecular FormulaC18H12F3N3O
Molecular Weight343.31 g/mol
Exact Mass343.09
IUPAC Name4-ethenyl-3-methyl-7-[4-(trifluoromethoxy)phenyl]benzimidazole-5-carbonitrile
SMILESC=Cc1c(C#N)cc(-c2ccc(OC(F)(F)F)cc2)c2ncn(C)c12
InChIInChI=1S/C18H12F3N3O/c1-3-14-12(9-22)8-15(16-17(14)24(2)10-23-16)11-4-6-13(7-5-11)25-18(19,20)21/h3-8,10H,1H2,2H3
InChIKeyLGMDTIIWMDMUPI-UHFFFAOYSA-N
XLogP4.65
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.31
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-ethenyl-3-methyl-7-[4-(trifluoromethoxy)phenyl]benzimidazole-5-carbonitrile?
The IUPAC name of 4-ethenyl-3-methyl-7-[4-(trifluoromethoxy)phenyl]benzimidazole-5-carbonitrile (CID 168825442) is 4-ethenyl-3-methyl-7-[4-(trifluoromethoxy)phenyl]benzimidazole-5-carbonitrile.
What is the SMILES notation for 4-ethenyl-3-methyl-7-[4-(trifluoromethoxy)phenyl]benzimidazole-5-carbonitrile?
The canonical SMILES for 4-ethenyl-3-methyl-7-[4-(trifluoromethoxy)phenyl]benzimidazole-5-carbonitrile is C=Cc1c(C#N)cc(-c2ccc(OC(F)(F)F)cc2)c2ncn(C)c12.
What is the InChIKey of 4-ethenyl-3-methyl-7-[4-(trifluoromethoxy)phenyl]benzimidazole-5-carbonitrile?
The InChIKey is LGMDTIIWMDMUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N3O/c1-3-14-12(9-22)8-15(16-17(14)24(2)10-23-16)11-4-6-13(7-5-11)25-18(19,20)21/h3-8,10H,1H2,2H3.
What are the key properties of 4-ethenyl-3-methyl-7-[4-(trifluoromethoxy)phenyl]benzimidazole-5-carbonitrile?
4-ethenyl-3-methyl-7-[4-(trifluoromethoxy)phenyl]benzimidazole-5-carbonitrile has a molecular weight of 343.31 g/mol, XLogP of 4.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenyl-3-methyl-7-[4-(trifluoromethoxy)phenyl]benzimidazole-5-carbonitrile is sourced from PubChem (CID 168825442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).