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

C9H5Br2F3N2O — CID 55068416

IUPAC5-bromo-6-(1-bromo-2,2,2-trifluoroethyl)-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2cc(Br)c(C(Br)C(F)(F)F)cc2[nH]1
InChIInChI=1S/C9H5Br2F3N2O/c10-4-2-6-5(15-8(17)16-6)1-3(4)7(11)9(12,13)14/h1-2,7H,(H2,15,16,17)
InChIKeyAEWKFAPZZUGCKJ-UHFFFAOYSA-N
MW373.95 g/mol
LogP3.62
Rot. Bonds1

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

5-bromo-6-(1-bromo-2,2,2-trifluoroethyl)-1,3-dihydrobenzimidazol-2-one (PubChem CID 55068416) has the molecular formula C9H5Br2F3N2O and a molecular weight of 373.95 g/mol. Its IUPAC name is 5-bromo-6-(1-bromo-2,2,2-trifluoroethyl)-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-bromo-6-(1-bromo-2,2,2-trifluoroethyl)-1,3-dihydrobenzimidazol-2-one
PubChem CID55068416
Molecular FormulaC9H5Br2F3N2O
Molecular Weight373.95 g/mol
Exact Mass371.87
IUPAC Name5-bromo-6-(1-bromo-2,2,2-trifluoroethyl)-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2cc(Br)c(C(Br)C(F)(F)F)cc2[nH]1
InChIInChI=1S/C9H5Br2F3N2O/c10-4-2-6-5(15-8(17)16-6)1-3(4)7(11)9(12,13)14/h1-2,7H,(H2,15,16,17)
InChIKeyAEWKFAPZZUGCKJ-UHFFFAOYSA-N
XLogP3.62
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.95
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-bromo-2,2,2-trifluoroethyl)-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-bromo-6-(1-bromo-2,2,2-trifluoroethyl)-1,3-dihydrobenzimidazol-2-one (CID 55068416) is 5-bromo-6-(1-bromo-2,2,2-trifluoroethyl)-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-bromo-6-(1-bromo-2,2,2-trifluoroethyl)-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-bromo-6-(1-bromo-2,2,2-trifluoroethyl)-1,3-dihydrobenzimidazol-2-one is O=c1[nH]c2cc(Br)c(C(Br)C(F)(F)F)cc2[nH]1.
What is the InChIKey of 5-bromo-6-(1-bromo-2,2,2-trifluoroethyl)-1,3-dihydrobenzimidazol-2-one?
The InChIKey is AEWKFAPZZUGCKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Br2F3N2O/c10-4-2-6-5(15-8(17)16-6)1-3(4)7(11)9(12,13)14/h1-2,7H,(H2,15,16,17).
What are the key properties of 5-bromo-6-(1-bromo-2,2,2-trifluoroethyl)-1,3-dihydrobenzimidazol-2-one?
5-bromo-6-(1-bromo-2,2,2-trifluoroethyl)-1,3-dihydrobenzimidazol-2-one has a molecular weight of 373.95 g/mol, XLogP of 3.62, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-(1-bromo-2,2,2-trifluoroethyl)-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 55068416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).