3-(2,2-dimethylpropyl)-4-(trifluoromethyl)-1H-benzimidazol-2-one

C13H15F3N2O — CID 117209111

IUPAC3-(2,2-dimethylpropyl)-4-(trifluoromethyl)-1H-benzimidazol-2-one
SMILESCC(C)(C)Cn1c(=O)[nH]c2cccc(C(F)(F)F)c21
InChIInChI=1S/C13H15F3N2O/c1-12(2,3)7-18-10-8(13(14,15)16)5-4-6-9(10)17-11(18)19/h4-6H,7H2,1-3H3,(H,17,19)
InChIKeyGWUKYYAIHVVTMH-UHFFFAOYSA-N
MW272.27 g/mol
LogP3.39
Rot. Bonds1

About 3-(2,2-dimethylpropyl)-4-(trifluoromethyl)-1H-benzimidazol-2-one

3-(2,2-dimethylpropyl)-4-(trifluoromethyl)-1H-benzimidazol-2-one (PubChem CID 117209111) has the molecular formula C13H15F3N2O and a molecular weight of 272.27 g/mol. Its IUPAC name is 3-(2,2-dimethylpropyl)-4-(trifluoromethyl)-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-(2,2-dimethylpropyl)-4-(trifluoromethyl)-1H-benzimidazol-2-one
PubChem CID117209111
Molecular FormulaC13H15F3N2O
Molecular Weight272.27 g/mol
Exact Mass272.11
IUPAC Name3-(2,2-dimethylpropyl)-4-(trifluoromethyl)-1H-benzimidazol-2-one
SMILESCC(C)(C)Cn1c(=O)[nH]c2cccc(C(F)(F)F)c21
InChIInChI=1S/C13H15F3N2O/c1-12(2,3)7-18-10-8(13(14,15)16)5-4-6-9(10)17-11(18)19/h4-6H,7H2,1-3H3,(H,17,19)
InChIKeyGWUKYYAIHVVTMH-UHFFFAOYSA-N
XLogP3.39
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-methoxyethyl)-4-(trifluoromethyl)-1H-benzimidazol-2-one
CID 117208518
4-bromo-3-(2,2-dimethylpropyl)-1H-benzimidazol-2-one
CID 117209127
3-[(4-hydroxyphenyl)methyl]-4-(trifluoromethyl)-1H-benzimidazol-2-one
CID 117209076
3-[(1-methylpyrrolidin-3-yl)methyl]-4-(trifluoromethyl)-1H-benzimidazol-2-one
CID 117208607
3-[(1-methylpiperidin-3-yl)methyl]-4-(trifluoromethyl)-1H-benzimidazol-2-one
CID 117208899
3-(pyrrolidin-2-ylmethyl)-4-(trifluoromethyl)-1H-benzimidazol-2-one
CID 117208817
3-(2,2-dimethylpropyl)-5-(trifluoromethyl)-1H-benzimidazol-2-one
CID 117208309
3-(2,2-dimethylpropyl)-5-fluoro-1H-quinazoline-2,4-dione
CID 117261046
4-fluoro-3-[[2-(trifluoromethyl)phenyl]methyl]-1H-benzimidazol-2-one
CID 117209050
3-octan-4-yl-4-(trifluoromethyl)-1H-benzimidazol-2-one
CID 167034776
3-(2-hydroxyphenyl)-4-(trifluoromethyl)-1H-benzimidazol-2-one
CID 117209194
3-propyl-7-(trifluoromethyl)-1H-benzimidazol-2-one
CID 117206752

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropyl)-4-(trifluoromethyl)-1H-benzimidazol-2-one?
The IUPAC name of 3-(2,2-dimethylpropyl)-4-(trifluoromethyl)-1H-benzimidazol-2-one (CID 117209111) is 3-(2,2-dimethylpropyl)-4-(trifluoromethyl)-1H-benzimidazol-2-one.
What is the SMILES notation for 3-(2,2-dimethylpropyl)-4-(trifluoromethyl)-1H-benzimidazol-2-one?
The canonical SMILES for 3-(2,2-dimethylpropyl)-4-(trifluoromethyl)-1H-benzimidazol-2-one is CC(C)(C)Cn1c(=O)[nH]c2cccc(C(F)(F)F)c21.
What is the InChIKey of 3-(2,2-dimethylpropyl)-4-(trifluoromethyl)-1H-benzimidazol-2-one?
The InChIKey is GWUKYYAIHVVTMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O/c1-12(2,3)7-18-10-8(13(14,15)16)5-4-6-9(10)17-11(18)19/h4-6H,7H2,1-3H3,(H,17,19).
What are the key properties of 3-(2,2-dimethylpropyl)-4-(trifluoromethyl)-1H-benzimidazol-2-one?
3-(2,2-dimethylpropyl)-4-(trifluoromethyl)-1H-benzimidazol-2-one has a molecular weight of 272.27 g/mol, XLogP of 3.39, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropyl)-4-(trifluoromethyl)-1H-benzimidazol-2-one is sourced from PubChem (CID 117209111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).