5-bromo-6-(1-chloro-2,2,2-trifluoroethyl)-1,3-dimethylbenzimidazol-2-one

C11H9BrClF3N2O — CID 62350105

IUPAC5-bromo-6-(1-chloro-2,2,2-trifluoroethyl)-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(C(Cl)C(F)(F)F)c(Br)cc21
InChIInChI=1S/C11H9BrClF3N2O/c1-17-7-3-5(9(13)11(14,15)16)6(12)4-8(7)18(2)10(17)19/h3-4,9H,1-2H3
InChIKeyKIVZTABRECJMOW-UHFFFAOYSA-N
MW357.56 g/mol
LogP3.48
Rot. Bonds1

About 5-bromo-6-(1-chloro-2,2,2-trifluoroethyl)-1,3-dimethylbenzimidazol-2-one

5-bromo-6-(1-chloro-2,2,2-trifluoroethyl)-1,3-dimethylbenzimidazol-2-one (PubChem CID 62350105) has the molecular formula C11H9BrClF3N2O and a molecular weight of 357.56 g/mol. Its IUPAC name is 5-bromo-6-(1-chloro-2,2,2-trifluoroethyl)-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

Compound Name5-bromo-6-(1-chloro-2,2,2-trifluoroethyl)-1,3-dimethylbenzimidazol-2-one
PubChem CID62350105
Molecular FormulaC11H9BrClF3N2O
Molecular Weight357.56 g/mol
Exact Mass355.95
IUPAC Name5-bromo-6-(1-chloro-2,2,2-trifluoroethyl)-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(C(Cl)C(F)(F)F)c(Br)cc21
InChIInChI=1S/C11H9BrClF3N2O/c1-17-7-3-5(9(13)11(14,15)16)6(12)4-8(7)18(2)10(17)19/h3-4,9H,1-2H3
InChIKeyKIVZTABRECJMOW-UHFFFAOYSA-N
XLogP3.48
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.56
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-(1-chloro-2,2,2-trifluoroethyl)-1,3-dimethylbenzimidazol-2-one?
The IUPAC name of 5-bromo-6-(1-chloro-2,2,2-trifluoroethyl)-1,3-dimethylbenzimidazol-2-one (CID 62350105) is 5-bromo-6-(1-chloro-2,2,2-trifluoroethyl)-1,3-dimethylbenzimidazol-2-one.
What is the SMILES notation for 5-bromo-6-(1-chloro-2,2,2-trifluoroethyl)-1,3-dimethylbenzimidazol-2-one?
The canonical SMILES for 5-bromo-6-(1-chloro-2,2,2-trifluoroethyl)-1,3-dimethylbenzimidazol-2-one is Cn1c(=O)n(C)c2cc(C(Cl)C(F)(F)F)c(Br)cc21.
What is the InChIKey of 5-bromo-6-(1-chloro-2,2,2-trifluoroethyl)-1,3-dimethylbenzimidazol-2-one?
The InChIKey is KIVZTABRECJMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrClF3N2O/c1-17-7-3-5(9(13)11(14,15)16)6(12)4-8(7)18(2)10(17)19/h3-4,9H,1-2H3.
What are the key properties of 5-bromo-6-(1-chloro-2,2,2-trifluoroethyl)-1,3-dimethylbenzimidazol-2-one?
5-bromo-6-(1-chloro-2,2,2-trifluoroethyl)-1,3-dimethylbenzimidazol-2-one has a molecular weight of 357.56 g/mol, XLogP of 3.48, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-(1-chloro-2,2,2-trifluoroethyl)-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 62350105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).