4-[3-(cyanomethyl)-2-oxobenzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile

C17H9F3N4O — CID 70689403

IUPAC4-[3-(cyanomethyl)-2-oxobenzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#CCn1c(=O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c2ccccc21
InChIInChI=1S/C17H9F3N4O/c18-17(19,20)13-9-12(6-5-11(13)10-22)24-15-4-2-1-3-14(15)23(8-7-21)16(24)25/h1-6,9H,8H2
InChIKeyOAOOZOMRJWBPTO-UHFFFAOYSA-N
MW342.28 g/mol
LogP3.21
Rot. Bonds2

About 4-[3-(cyanomethyl)-2-oxobenzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile

4-[3-(cyanomethyl)-2-oxobenzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 70689403) has the molecular formula C17H9F3N4O and a molecular weight of 342.28 g/mol. Its IUPAC name is 4-[3-(cyanomethyl)-2-oxobenzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[3-(cyanomethyl)-2-oxobenzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID70689403
Molecular FormulaC17H9F3N4O
Molecular Weight342.28 g/mol
Exact Mass342.07
IUPAC Name4-[3-(cyanomethyl)-2-oxobenzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#CCn1c(=O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c2ccccc21
InChIInChI=1S/C17H9F3N4O/c18-17(19,20)13-9-12(6-5-11(13)10-22)24-15-4-2-1-3-14(15)23(8-7-21)16(24)25/h1-6,9H,8H2
InChIKeyOAOOZOMRJWBPTO-UHFFFAOYSA-N
XLogP3.21
TPSA74.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(cyanomethyl)-2-oxobenzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[3-(cyanomethyl)-2-oxobenzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile (CID 70689403) is 4-[3-(cyanomethyl)-2-oxobenzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[3-(cyanomethyl)-2-oxobenzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[3-(cyanomethyl)-2-oxobenzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile is N#CCn1c(=O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c2ccccc21.
What is the InChIKey of 4-[3-(cyanomethyl)-2-oxobenzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is OAOOZOMRJWBPTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F3N4O/c18-17(19,20)13-9-12(6-5-11(13)10-22)24-15-4-2-1-3-14(15)23(8-7-21)16(24)25/h1-6,9H,8H2.
What are the key properties of 4-[3-(cyanomethyl)-2-oxobenzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[3-(cyanomethyl)-2-oxobenzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 342.28 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(cyanomethyl)-2-oxobenzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 70689403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).