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

C12H12BrF3N2O2 — CID 62352040

IUPAC5-bromo-1,3-dimethyl-6-(3,3,3-trifluoro-1-hydroxypropyl)benzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(C(O)CC(F)(F)F)c(Br)cc21
InChIInChI=1S/C12H12BrF3N2O2/c1-17-8-3-6(10(19)5-12(14,15)16)7(13)4-9(8)18(2)11(17)20/h3-4,10,19H,5H2,1-2H3
InChIKeyPVODXOHKLXWQCO-UHFFFAOYSA-N
MW353.14 g/mol
LogP2.63
Rot. Bonds2

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

5-bromo-1,3-dimethyl-6-(3,3,3-trifluoro-1-hydroxypropyl)benzimidazol-2-one (PubChem CID 62352040) has the molecular formula C12H12BrF3N2O2 and a molecular weight of 353.14 g/mol. Its IUPAC name is 5-bromo-1,3-dimethyl-6-(3,3,3-trifluoro-1-hydroxypropyl)benzimidazol-2-one.

Molecular Properties

Compound Name5-bromo-1,3-dimethyl-6-(3,3,3-trifluoro-1-hydroxypropyl)benzimidazol-2-one
PubChem CID62352040
Molecular FormulaC12H12BrF3N2O2
Molecular Weight353.14 g/mol
Exact Mass352.00
IUPAC Name5-bromo-1,3-dimethyl-6-(3,3,3-trifluoro-1-hydroxypropyl)benzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(C(O)CC(F)(F)F)c(Br)cc21
InChIInChI=1S/C12H12BrF3N2O2/c1-17-8-3-6(10(19)5-12(14,15)16)7(13)4-9(8)18(2)11(17)20/h3-4,10,19H,5H2,1-2H3
InChIKeyPVODXOHKLXWQCO-UHFFFAOYSA-N
XLogP2.63
TPSA47.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.14
LogP ≤ 52.63
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-(3,3,3-trifluoro-1-hydroxypropyl)benzimidazol-2-one?
The IUPAC name of 5-bromo-1,3-dimethyl-6-(3,3,3-trifluoro-1-hydroxypropyl)benzimidazol-2-one (CID 62352040) is 5-bromo-1,3-dimethyl-6-(3,3,3-trifluoro-1-hydroxypropyl)benzimidazol-2-one.
What is the SMILES notation for 5-bromo-1,3-dimethyl-6-(3,3,3-trifluoro-1-hydroxypropyl)benzimidazol-2-one?
The canonical SMILES for 5-bromo-1,3-dimethyl-6-(3,3,3-trifluoro-1-hydroxypropyl)benzimidazol-2-one is Cn1c(=O)n(C)c2cc(C(O)CC(F)(F)F)c(Br)cc21.
What is the InChIKey of 5-bromo-1,3-dimethyl-6-(3,3,3-trifluoro-1-hydroxypropyl)benzimidazol-2-one?
The InChIKey is PVODXOHKLXWQCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF3N2O2/c1-17-8-3-6(10(19)5-12(14,15)16)7(13)4-9(8)18(2)11(17)20/h3-4,10,19H,5H2,1-2H3.
What are the key properties of 5-bromo-1,3-dimethyl-6-(3,3,3-trifluoro-1-hydroxypropyl)benzimidazol-2-one?
5-bromo-1,3-dimethyl-6-(3,3,3-trifluoro-1-hydroxypropyl)benzimidazol-2-one has a molecular weight of 353.14 g/mol, XLogP of 2.63, 2 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-(3,3,3-trifluoro-1-hydroxypropyl)benzimidazol-2-one is sourced from PubChem (CID 62352040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).