4-(3-ethyl-2-oxobenzimidazol-1-yl)-2-(trifluoromethyl)benzonitrile

C17H12F3N3O — CID 70691512

IUPAC4-(3-ethyl-2-oxobenzimidazol-1-yl)-2-(trifluoromethyl)benzonitrile
SMILESCCn1c(=O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c2ccccc21
InChIInChI=1S/C17H12F3N3O/c1-2-22-14-5-3-4-6-15(14)23(16(22)24)12-8-7-11(10-21)13(9-12)17(18,19)20/h3-9H,2H2,1H3
InChIKeyBTMLGHLAFDVEKP-UHFFFAOYSA-N
MW331.30 g/mol
LogP3.70
Rot. Bonds2

About 4-(3-ethyl-2-oxobenzimidazol-1-yl)-2-(trifluoromethyl)benzonitrile

4-(3-ethyl-2-oxobenzimidazol-1-yl)-2-(trifluoromethyl)benzonitrile (PubChem CID 70691512) has the molecular formula C17H12F3N3O and a molecular weight of 331.30 g/mol. Its IUPAC name is 4-(3-ethyl-2-oxobenzimidazol-1-yl)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(3-ethyl-2-oxobenzimidazol-1-yl)-2-(trifluoromethyl)benzonitrile
PubChem CID70691512
Molecular FormulaC17H12F3N3O
Molecular Weight331.30 g/mol
Exact Mass331.09
IUPAC Name4-(3-ethyl-2-oxobenzimidazol-1-yl)-2-(trifluoromethyl)benzonitrile
SMILESCCn1c(=O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c2ccccc21
InChIInChI=1S/C17H12F3N3O/c1-2-22-14-5-3-4-6-15(14)23(16(22)24)12-8-7-11(10-21)13(9-12)17(18,19)20/h3-9H,2H2,1H3
InChIKeyBTMLGHLAFDVEKP-UHFFFAOYSA-N
XLogP3.70
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.30
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-ethyl-2-oxobenzimidazol-1-yl)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(3-ethyl-2-oxobenzimidazol-1-yl)-2-(trifluoromethyl)benzonitrile (CID 70691512) is 4-(3-ethyl-2-oxobenzimidazol-1-yl)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(3-ethyl-2-oxobenzimidazol-1-yl)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(3-ethyl-2-oxobenzimidazol-1-yl)-2-(trifluoromethyl)benzonitrile is CCn1c(=O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c2ccccc21.
What is the InChIKey of 4-(3-ethyl-2-oxobenzimidazol-1-yl)-2-(trifluoromethyl)benzonitrile?
The InChIKey is BTMLGHLAFDVEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O/c1-2-22-14-5-3-4-6-15(14)23(16(22)24)12-8-7-11(10-21)13(9-12)17(18,19)20/h3-9H,2H2,1H3.
What are the key properties of 4-(3-ethyl-2-oxobenzimidazol-1-yl)-2-(trifluoromethyl)benzonitrile?
4-(3-ethyl-2-oxobenzimidazol-1-yl)-2-(trifluoromethyl)benzonitrile has a molecular weight of 331.30 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethyl-2-oxobenzimidazol-1-yl)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 70691512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).