3-propan-2-yl-6-(trifluoromethyl)-1H-benzimidazol-2-one

C11H11F3N2O — CID 4555935

IUPAC3-propan-2-yl-6-(trifluoromethyl)-1H-benzimidazol-2-one
SMILESCC(C)n1c(=O)[nH]c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C11H11F3N2O/c1-6(2)16-9-4-3-7(11(12,13)14)5-8(9)15-10(16)17/h3-6H,1-2H3,(H,15,17)
InChIKeyFAJLWANOUSCOBC-UHFFFAOYSA-N
MW244.22 g/mol
LogP2.93
Rot. Bonds1

About 3-propan-2-yl-6-(trifluoromethyl)-1H-benzimidazol-2-one

3-propan-2-yl-6-(trifluoromethyl)-1H-benzimidazol-2-one (PubChem CID 4555935) has the molecular formula C11H11F3N2O and a molecular weight of 244.22 g/mol. Its IUPAC name is 3-propan-2-yl-6-(trifluoromethyl)-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-propan-2-yl-6-(trifluoromethyl)-1H-benzimidazol-2-one
PubChem CID4555935
Molecular FormulaC11H11F3N2O
Molecular Weight244.22 g/mol
Exact Mass244.08
IUPAC Name3-propan-2-yl-6-(trifluoromethyl)-1H-benzimidazol-2-one
SMILESCC(C)n1c(=O)[nH]c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C11H11F3N2O/c1-6(2)16-9-4-3-7(11(12,13)14)5-8(9)15-10(16)17/h3-6H,1-2H3,(H,15,17)
InChIKeyFAJLWANOUSCOBC-UHFFFAOYSA-N
XLogP2.93
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.22
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-6-(trifluoromethyl)-1H-benzimidazol-2-one?
The IUPAC name of 3-propan-2-yl-6-(trifluoromethyl)-1H-benzimidazol-2-one (CID 4555935) is 3-propan-2-yl-6-(trifluoromethyl)-1H-benzimidazol-2-one.
What is the SMILES notation for 3-propan-2-yl-6-(trifluoromethyl)-1H-benzimidazol-2-one?
The canonical SMILES for 3-propan-2-yl-6-(trifluoromethyl)-1H-benzimidazol-2-one is CC(C)n1c(=O)[nH]c2cc(C(F)(F)F)ccc21.
What is the InChIKey of 3-propan-2-yl-6-(trifluoromethyl)-1H-benzimidazol-2-one?
The InChIKey is FAJLWANOUSCOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O/c1-6(2)16-9-4-3-7(11(12,13)14)5-8(9)15-10(16)17/h3-6H,1-2H3,(H,15,17).
What are the key properties of 3-propan-2-yl-6-(trifluoromethyl)-1H-benzimidazol-2-one?
3-propan-2-yl-6-(trifluoromethyl)-1H-benzimidazol-2-one has a molecular weight of 244.22 g/mol, XLogP of 2.93, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-6-(trifluoromethyl)-1H-benzimidazol-2-one is sourced from PubChem (CID 4555935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).