4-(2-oxo-3H-benzimidazol-1-yl)-2-(trifluoromethyl)benzonitrile

C15H8F3N3O — CID 70680988

IUPAC4-(2-oxo-3H-benzimidazol-1-yl)-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(-n2c(=O)[nH]c3ccccc32)cc1C(F)(F)F
InChIInChI=1S/C15H8F3N3O/c16-15(17,18)11-7-10(6-5-9(11)8-19)21-13-4-2-1-3-12(13)20-14(21)22/h1-7H,(H,20,22)
InChIKeyIBFOGVQFLVZLFQ-UHFFFAOYSA-N
MW303.24 g/mol
LogP3.21
Rot. Bonds1

About 4-(2-oxo-3H-benzimidazol-1-yl)-2-(trifluoromethyl)benzonitrile

4-(2-oxo-3H-benzimidazol-1-yl)-2-(trifluoromethyl)benzonitrile (PubChem CID 70680988) has the molecular formula C15H8F3N3O and a molecular weight of 303.24 g/mol. Its IUPAC name is 4-(2-oxo-3H-benzimidazol-1-yl)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(2-oxo-3H-benzimidazol-1-yl)-2-(trifluoromethyl)benzonitrile
PubChem CID70680988
Molecular FormulaC15H8F3N3O
Molecular Weight303.24 g/mol
Exact Mass303.06
IUPAC Name4-(2-oxo-3H-benzimidazol-1-yl)-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(-n2c(=O)[nH]c3ccccc32)cc1C(F)(F)F
InChIInChI=1S/C15H8F3N3O/c16-15(17,18)11-7-10(6-5-9(11)8-19)21-13-4-2-1-3-12(13)20-14(21)22/h1-7H,(H,20,22)
InChIKeyIBFOGVQFLVZLFQ-UHFFFAOYSA-N
XLogP3.21
TPSA61.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.24
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-oxo-3H-benzimidazol-1-yl)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(2-oxo-3H-benzimidazol-1-yl)-2-(trifluoromethyl)benzonitrile (CID 70680988) is 4-(2-oxo-3H-benzimidazol-1-yl)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(2-oxo-3H-benzimidazol-1-yl)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(2-oxo-3H-benzimidazol-1-yl)-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(-n2c(=O)[nH]c3ccccc32)cc1C(F)(F)F.
What is the InChIKey of 4-(2-oxo-3H-benzimidazol-1-yl)-2-(trifluoromethyl)benzonitrile?
The InChIKey is IBFOGVQFLVZLFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F3N3O/c16-15(17,18)11-7-10(6-5-9(11)8-19)21-13-4-2-1-3-12(13)20-14(21)22/h1-7H,(H,20,22).
What are the key properties of 4-(2-oxo-3H-benzimidazol-1-yl)-2-(trifluoromethyl)benzonitrile?
4-(2-oxo-3H-benzimidazol-1-yl)-2-(trifluoromethyl)benzonitrile has a molecular weight of 303.24 g/mol, XLogP of 3.21, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-oxo-3H-benzimidazol-1-yl)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 70680988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).