1-[2-[(5-bromo-2-fluorophenyl)methylamino]ethyl]imidazolidin-2-one

C12H15BrFN3O — CID 61299664

IUPAC1-[2-[(5-bromo-2-fluorophenyl)methylamino]ethyl]imidazolidin-2-one
SMILESO=C1NCCN1CCNCc1cc(Br)ccc1F
InChIInChI=1S/C12H15BrFN3O/c13-10-1-2-11(14)9(7-10)8-15-3-5-17-6-4-16-12(17)18/h1-2,7,15H,3-6,8H2,(H,16,18)
InChIKeyMCXDAEURRUJVIK-UHFFFAOYSA-N
MW316.17 g/mol
LogP1.70
Rot. Bonds5

About 1-[2-[(5-bromo-2-fluorophenyl)methylamino]ethyl]imidazolidin-2-one

1-[2-[(5-bromo-2-fluorophenyl)methylamino]ethyl]imidazolidin-2-one (PubChem CID 61299664) has the molecular formula C12H15BrFN3O and a molecular weight of 316.17 g/mol. Its IUPAC name is 1-[2-[(5-bromo-2-fluorophenyl)methylamino]ethyl]imidazolidin-2-one.

Molecular Properties

Compound Name1-[2-[(5-bromo-2-fluorophenyl)methylamino]ethyl]imidazolidin-2-one
PubChem CID61299664
Molecular FormulaC12H15BrFN3O
Molecular Weight316.17 g/mol
Exact Mass315.04
IUPAC Name1-[2-[(5-bromo-2-fluorophenyl)methylamino]ethyl]imidazolidin-2-one
SMILESO=C1NCCN1CCNCc1cc(Br)ccc1F
InChIInChI=1S/C12H15BrFN3O/c13-10-1-2-11(14)9(7-10)8-15-3-5-17-6-4-16-12(17)18/h1-2,7,15H,3-6,8H2,(H,16,18)
InChIKeyMCXDAEURRUJVIK-UHFFFAOYSA-N
XLogP1.70
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.17
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(5-bromo-2-fluorophenyl)methylamino]ethyl]imidazolidin-2-one?
The IUPAC name of 1-[2-[(5-bromo-2-fluorophenyl)methylamino]ethyl]imidazolidin-2-one (CID 61299664) is 1-[2-[(5-bromo-2-fluorophenyl)methylamino]ethyl]imidazolidin-2-one.
What is the SMILES notation for 1-[2-[(5-bromo-2-fluorophenyl)methylamino]ethyl]imidazolidin-2-one?
The canonical SMILES for 1-[2-[(5-bromo-2-fluorophenyl)methylamino]ethyl]imidazolidin-2-one is O=C1NCCN1CCNCc1cc(Br)ccc1F.
What is the InChIKey of 1-[2-[(5-bromo-2-fluorophenyl)methylamino]ethyl]imidazolidin-2-one?
The InChIKey is MCXDAEURRUJVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFN3O/c13-10-1-2-11(14)9(7-10)8-15-3-5-17-6-4-16-12(17)18/h1-2,7,15H,3-6,8H2,(H,16,18).
What are the key properties of 1-[2-[(5-bromo-2-fluorophenyl)methylamino]ethyl]imidazolidin-2-one?
1-[2-[(5-bromo-2-fluorophenyl)methylamino]ethyl]imidazolidin-2-one has a molecular weight of 316.17 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(5-bromo-2-fluorophenyl)methylamino]ethyl]imidazolidin-2-one is sourced from PubChem (CID 61299664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).