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

C12H11BrClF3N2O — CID 62352193

IUPAC5-bromo-6-(1-chloro-3,3,3-trifluoropropyl)-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(C(Cl)CC(F)(F)F)c(Br)cc21
InChIInChI=1S/C12H11BrClF3N2O/c1-18-9-3-6(8(14)5-12(15,16)17)7(13)4-10(9)19(2)11(18)20/h3-4,8H,5H2,1-2H3
InChIKeyKCQXMHASNMVJDC-UHFFFAOYSA-N
MW371.58 g/mol
LogP3.87
Rot. Bonds2

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

5-bromo-6-(1-chloro-3,3,3-trifluoropropyl)-1,3-dimethylbenzimidazol-2-one (PubChem CID 62352193) has the molecular formula C12H11BrClF3N2O and a molecular weight of 371.58 g/mol. Its IUPAC name is 5-bromo-6-(1-chloro-3,3,3-trifluoropropyl)-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

Compound Name5-bromo-6-(1-chloro-3,3,3-trifluoropropyl)-1,3-dimethylbenzimidazol-2-one
PubChem CID62352193
Molecular FormulaC12H11BrClF3N2O
Molecular Weight371.58 g/mol
Exact Mass369.97
IUPAC Name5-bromo-6-(1-chloro-3,3,3-trifluoropropyl)-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(C(Cl)CC(F)(F)F)c(Br)cc21
InChIInChI=1S/C12H11BrClF3N2O/c1-18-9-3-6(8(14)5-12(15,16)17)7(13)4-10(9)19(2)11(18)20/h3-4,8H,5H2,1-2H3
InChIKeyKCQXMHASNMVJDC-UHFFFAOYSA-N
XLogP3.87
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.58
LogP ≤ 53.87
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-3,3,3-trifluoropropyl)-1,3-dimethylbenzimidazol-2-one?
The IUPAC name of 5-bromo-6-(1-chloro-3,3,3-trifluoropropyl)-1,3-dimethylbenzimidazol-2-one (CID 62352193) is 5-bromo-6-(1-chloro-3,3,3-trifluoropropyl)-1,3-dimethylbenzimidazol-2-one.
What is the SMILES notation for 5-bromo-6-(1-chloro-3,3,3-trifluoropropyl)-1,3-dimethylbenzimidazol-2-one?
The canonical SMILES for 5-bromo-6-(1-chloro-3,3,3-trifluoropropyl)-1,3-dimethylbenzimidazol-2-one is Cn1c(=O)n(C)c2cc(C(Cl)CC(F)(F)F)c(Br)cc21.
What is the InChIKey of 5-bromo-6-(1-chloro-3,3,3-trifluoropropyl)-1,3-dimethylbenzimidazol-2-one?
The InChIKey is KCQXMHASNMVJDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrClF3N2O/c1-18-9-3-6(8(14)5-12(15,16)17)7(13)4-10(9)19(2)11(18)20/h3-4,8H,5H2,1-2H3.
What are the key properties of 5-bromo-6-(1-chloro-3,3,3-trifluoropropyl)-1,3-dimethylbenzimidazol-2-one?
5-bromo-6-(1-chloro-3,3,3-trifluoropropyl)-1,3-dimethylbenzimidazol-2-one has a molecular weight of 371.58 g/mol, XLogP of 3.87, 2 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-3,3,3-trifluoropropyl)-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 62352193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).