3-propyl-7-(trifluoromethyl)-1H-benzimidazol-2-one

C11H11F3N2O — CID 117206752

IUPAC3-propyl-7-(trifluoromethyl)-1H-benzimidazol-2-one
SMILESCCCn1c(=O)[nH]c2c(C(F)(F)F)cccc21
InChIInChI=1S/C11H11F3N2O/c1-2-6-16-8-5-3-4-7(11(12,13)14)9(8)15-10(16)17/h3-5H,2,6H2,1H3,(H,15,17)
InChIKeyXHUWDTMTKDQZII-UHFFFAOYSA-N
MW244.22 g/mol
LogP2.76
Rot. Bonds2

About 3-propyl-7-(trifluoromethyl)-1H-benzimidazol-2-one

3-propyl-7-(trifluoromethyl)-1H-benzimidazol-2-one (PubChem CID 117206752) has the molecular formula C11H11F3N2O and a molecular weight of 244.22 g/mol. Its IUPAC name is 3-propyl-7-(trifluoromethyl)-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-propyl-7-(trifluoromethyl)-1H-benzimidazol-2-one
PubChem CID117206752
Molecular FormulaC11H11F3N2O
Molecular Weight244.22 g/mol
Exact Mass244.08
IUPAC Name3-propyl-7-(trifluoromethyl)-1H-benzimidazol-2-one
SMILESCCCn1c(=O)[nH]c2c(C(F)(F)F)cccc21
InChIInChI=1S/C11H11F3N2O/c1-2-6-16-8-5-3-4-7(11(12,13)14)9(8)15-10(16)17/h3-5H,2,6H2,1H3,(H,15,17)
InChIKeyXHUWDTMTKDQZII-UHFFFAOYSA-N
XLogP2.76
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.22
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-hydroxypropyl)-7-(trifluoromethyl)-1H-benzimidazol-2-one
CID 117206090
3-(2-piperidin-1-ylethyl)-7-(trifluoromethyl)-1H-benzimidazol-2-one
CID 117206950
3-(thiolan-2-ylmethyl)-7-(trifluoromethyl)-1H-benzimidazol-2-one
CID 117206434
3-(methylaminomethyl)-8-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 117263244
5-phenyl-3-propyl-7-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-2-one
CID 139231983
3-(1-ethylpiperidin-2-yl)-7-(trifluoromethyl)-1H-benzimidazol-2-one
CID 117206387
3-(2,2-dimethylpropyl)-7-methyl-1H-benzimidazol-2-one
CID 117206757
3-(2,2-dimethylpropyl)-4-(trifluoromethyl)-1H-benzimidazol-2-one
CID 117209111
8-methoxy-3-propyl-1H-quinazoline-2,4-dione
CID 117261902
3-(thiolan-2-yl)-7-(trifluoromethyl)-1H-benzimidazol-2-one
CID 117206333
7-fluoro-3-(3-methoxypropyl)-1H-benzimidazol-2-one
CID 117206096
3-(2-methoxyethyl)-4-(trifluoromethyl)-1H-benzimidazol-2-one
CID 117208518

Frequently Asked Questions

What is the IUPAC name of 3-propyl-7-(trifluoromethyl)-1H-benzimidazol-2-one?
The IUPAC name of 3-propyl-7-(trifluoromethyl)-1H-benzimidazol-2-one (CID 117206752) is 3-propyl-7-(trifluoromethyl)-1H-benzimidazol-2-one.
What is the SMILES notation for 3-propyl-7-(trifluoromethyl)-1H-benzimidazol-2-one?
The canonical SMILES for 3-propyl-7-(trifluoromethyl)-1H-benzimidazol-2-one is CCCn1c(=O)[nH]c2c(C(F)(F)F)cccc21.
What is the InChIKey of 3-propyl-7-(trifluoromethyl)-1H-benzimidazol-2-one?
The InChIKey is XHUWDTMTKDQZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O/c1-2-6-16-8-5-3-4-7(11(12,13)14)9(8)15-10(16)17/h3-5H,2,6H2,1H3,(H,15,17).
What are the key properties of 3-propyl-7-(trifluoromethyl)-1H-benzimidazol-2-one?
3-propyl-7-(trifluoromethyl)-1H-benzimidazol-2-one has a molecular weight of 244.22 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propyl-7-(trifluoromethyl)-1H-benzimidazol-2-one is sourced from PubChem (CID 117206752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).