5-[(2-bromo-4-fluorophenyl)-chloromethyl]-1,3-dihydrobenzimidazol-2-one

C14H9BrClFN2O — CID 61083953

IUPAC5-[(2-bromo-4-fluorophenyl)-chloromethyl]-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2ccc(C(Cl)c3ccc(F)cc3Br)cc2[nH]1
InChIInChI=1S/C14H9BrClFN2O/c15-10-6-8(17)2-3-9(10)13(16)7-1-4-11-12(5-7)19-14(20)18-11/h1-6,13H,(H2,18,19,20)
InChIKeyZNBIPUBMAUULNR-UHFFFAOYSA-N
MW355.59 g/mol
LogP4.09
Rot. Bonds2

About 5-[(2-bromo-4-fluorophenyl)-chloromethyl]-1,3-dihydrobenzimidazol-2-one

5-[(2-bromo-4-fluorophenyl)-chloromethyl]-1,3-dihydrobenzimidazol-2-one (PubChem CID 61083953) has the molecular formula C14H9BrClFN2O and a molecular weight of 355.59 g/mol. Its IUPAC name is 5-[(2-bromo-4-fluorophenyl)-chloromethyl]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[(2-bromo-4-fluorophenyl)-chloromethyl]-1,3-dihydrobenzimidazol-2-one
PubChem CID61083953
Molecular FormulaC14H9BrClFN2O
Molecular Weight355.59 g/mol
Exact Mass353.96
IUPAC Name5-[(2-bromo-4-fluorophenyl)-chloromethyl]-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2ccc(C(Cl)c3ccc(F)cc3Br)cc2[nH]1
InChIInChI=1S/C14H9BrClFN2O/c15-10-6-8(17)2-3-9(10)13(16)7-1-4-11-12(5-7)19-14(20)18-11/h1-6,13H,(H2,18,19,20)
InChIKeyZNBIPUBMAUULNR-UHFFFAOYSA-N
XLogP4.09
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.59
LogP ≤ 54.09
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-[(2-bromo-4-fluorophenyl)-chloromethyl]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[(2-bromo-4-fluorophenyl)-chloromethyl]-1,3-dihydrobenzimidazol-2-one (CID 61083953) is 5-[(2-bromo-4-fluorophenyl)-chloromethyl]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[(2-bromo-4-fluorophenyl)-chloromethyl]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[(2-bromo-4-fluorophenyl)-chloromethyl]-1,3-dihydrobenzimidazol-2-one is O=c1[nH]c2ccc(C(Cl)c3ccc(F)cc3Br)cc2[nH]1.
What is the InChIKey of 5-[(2-bromo-4-fluorophenyl)-chloromethyl]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is ZNBIPUBMAUULNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrClFN2O/c15-10-6-8(17)2-3-9(10)13(16)7-1-4-11-12(5-7)19-14(20)18-11/h1-6,13H,(H2,18,19,20).
What are the key properties of 5-[(2-bromo-4-fluorophenyl)-chloromethyl]-1,3-dihydrobenzimidazol-2-one?
5-[(2-bromo-4-fluorophenyl)-chloromethyl]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 355.59 g/mol, XLogP of 4.09, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-bromo-4-fluorophenyl)-chloromethyl]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 61083953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).