3-[(3,5-dimethylphenyl)methyl]-5-(trifluoromethyl)-1H-benzimidazol-2-one

C17H15F3N2O — CID 44578830

IUPAC3-[(3,5-dimethylphenyl)methyl]-5-(trifluoromethyl)-1H-benzimidazol-2-one
SMILESCc1cc(C)cc(Cn2c(=O)[nH]c3ccc(C(F)(F)F)cc32)c1
InChIInChI=1S/C17H15F3N2O/c1-10-5-11(2)7-12(6-10)9-22-15-8-13(17(18,19)20)3-4-14(15)21-16(22)23/h3-8H,9H2,1-2H3,(H,21,23)
InChIKeyRBNVARLHLGENGW-UHFFFAOYSA-N
MW320.31 g/mol
LogP4.01
Rot. Bonds2

About 3-[(3,5-dimethylphenyl)methyl]-5-(trifluoromethyl)-1H-benzimidazol-2-one

3-[(3,5-dimethylphenyl)methyl]-5-(trifluoromethyl)-1H-benzimidazol-2-one (PubChem CID 44578830) has the molecular formula C17H15F3N2O and a molecular weight of 320.31 g/mol. Its IUPAC name is 3-[(3,5-dimethylphenyl)methyl]-5-(trifluoromethyl)-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[(3,5-dimethylphenyl)methyl]-5-(trifluoromethyl)-1H-benzimidazol-2-one
PubChem CID44578830
Molecular FormulaC17H15F3N2O
Molecular Weight320.31 g/mol
Exact Mass320.11
IUPAC Name3-[(3,5-dimethylphenyl)methyl]-5-(trifluoromethyl)-1H-benzimidazol-2-one
SMILESCc1cc(C)cc(Cn2c(=O)[nH]c3ccc(C(F)(F)F)cc32)c1
InChIInChI=1S/C17H15F3N2O/c1-10-5-11(2)7-12(6-10)9-22-15-8-13(17(18,19)20)3-4-14(15)21-16(22)23/h3-8H,9H2,1-2H3,(H,21,23)
InChIKeyRBNVARLHLGENGW-UHFFFAOYSA-N
XLogP4.01
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.31
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethylphenyl)methyl]-5-(trifluoromethyl)-1H-benzimidazol-2-one?
The IUPAC name of 3-[(3,5-dimethylphenyl)methyl]-5-(trifluoromethyl)-1H-benzimidazol-2-one (CID 44578830) is 3-[(3,5-dimethylphenyl)methyl]-5-(trifluoromethyl)-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[(3,5-dimethylphenyl)methyl]-5-(trifluoromethyl)-1H-benzimidazol-2-one?
The canonical SMILES for 3-[(3,5-dimethylphenyl)methyl]-5-(trifluoromethyl)-1H-benzimidazol-2-one is Cc1cc(C)cc(Cn2c(=O)[nH]c3ccc(C(F)(F)F)cc32)c1.
What is the InChIKey of 3-[(3,5-dimethylphenyl)methyl]-5-(trifluoromethyl)-1H-benzimidazol-2-one?
The InChIKey is RBNVARLHLGENGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2O/c1-10-5-11(2)7-12(6-10)9-22-15-8-13(17(18,19)20)3-4-14(15)21-16(22)23/h3-8H,9H2,1-2H3,(H,21,23).
What are the key properties of 3-[(3,5-dimethylphenyl)methyl]-5-(trifluoromethyl)-1H-benzimidazol-2-one?
3-[(3,5-dimethylphenyl)methyl]-5-(trifluoromethyl)-1H-benzimidazol-2-one has a molecular weight of 320.31 g/mol, XLogP of 4.01, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethylphenyl)methyl]-5-(trifluoromethyl)-1H-benzimidazol-2-one is sourced from PubChem (CID 44578830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).