5-bromo-1,3-dimethyl-6-(2,2,2-trifluoro-1-hydroxyethyl)benzimidazol-2-one

C11H10BrF3N2O2 — CID 55063357

IUPAC5-bromo-1,3-dimethyl-6-(2,2,2-trifluoro-1-hydroxyethyl)benzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(C(O)C(F)(F)F)c(Br)cc21
InChIInChI=1S/C11H10BrF3N2O2/c1-16-7-3-5(9(18)11(13,14)15)6(12)4-8(7)17(2)10(16)19/h3-4,9,18H,1-2H3
InChIKeyCAZWHABHCHGISH-UHFFFAOYSA-N
MW339.11 g/mol
LogP2.24
Rot. Bonds1

About 5-bromo-1,3-dimethyl-6-(2,2,2-trifluoro-1-hydroxyethyl)benzimidazol-2-one

5-bromo-1,3-dimethyl-6-(2,2,2-trifluoro-1-hydroxyethyl)benzimidazol-2-one (PubChem CID 55063357) has the molecular formula C11H10BrF3N2O2 and a molecular weight of 339.11 g/mol. Its IUPAC name is 5-bromo-1,3-dimethyl-6-(2,2,2-trifluoro-1-hydroxyethyl)benzimidazol-2-one.

Molecular Properties

Compound Name5-bromo-1,3-dimethyl-6-(2,2,2-trifluoro-1-hydroxyethyl)benzimidazol-2-one
PubChem CID55063357
Molecular FormulaC11H10BrF3N2O2
Molecular Weight339.11 g/mol
Exact Mass337.99
IUPAC Name5-bromo-1,3-dimethyl-6-(2,2,2-trifluoro-1-hydroxyethyl)benzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(C(O)C(F)(F)F)c(Br)cc21
InChIInChI=1S/C11H10BrF3N2O2/c1-16-7-3-5(9(18)11(13,14)15)6(12)4-8(7)17(2)10(16)19/h3-4,9,18H,1-2H3
InChIKeyCAZWHABHCHGISH-UHFFFAOYSA-N
XLogP2.24
TPSA47.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.11
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1,3-dimethyl-6-(2,2,2-trifluoro-1-hydroxyethyl)benzimidazol-2-one?
The IUPAC name of 5-bromo-1,3-dimethyl-6-(2,2,2-trifluoro-1-hydroxyethyl)benzimidazol-2-one (CID 55063357) is 5-bromo-1,3-dimethyl-6-(2,2,2-trifluoro-1-hydroxyethyl)benzimidazol-2-one.
What is the SMILES notation for 5-bromo-1,3-dimethyl-6-(2,2,2-trifluoro-1-hydroxyethyl)benzimidazol-2-one?
The canonical SMILES for 5-bromo-1,3-dimethyl-6-(2,2,2-trifluoro-1-hydroxyethyl)benzimidazol-2-one is Cn1c(=O)n(C)c2cc(C(O)C(F)(F)F)c(Br)cc21.
What is the InChIKey of 5-bromo-1,3-dimethyl-6-(2,2,2-trifluoro-1-hydroxyethyl)benzimidazol-2-one?
The InChIKey is CAZWHABHCHGISH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF3N2O2/c1-16-7-3-5(9(18)11(13,14)15)6(12)4-8(7)17(2)10(16)19/h3-4,9,18H,1-2H3.
What are the key properties of 5-bromo-1,3-dimethyl-6-(2,2,2-trifluoro-1-hydroxyethyl)benzimidazol-2-one?
5-bromo-1,3-dimethyl-6-(2,2,2-trifluoro-1-hydroxyethyl)benzimidazol-2-one has a molecular weight of 339.11 g/mol, XLogP of 2.24, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1,3-dimethyl-6-(2,2,2-trifluoro-1-hydroxyethyl)benzimidazol-2-one is sourced from PubChem (CID 55063357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).