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

C14H11BrFN3O — CID 28622488

IUPAC5-[(3-bromo-4-fluorophenyl)methylamino]-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2ccc(NCc3ccc(F)c(Br)c3)cc2[nH]1
InChIInChI=1S/C14H11BrFN3O/c15-10-5-8(1-3-11(10)16)7-17-9-2-4-12-13(6-9)19-14(20)18-12/h1-6,17H,7H2,(H2,18,19,20)
InChIKeyYWZSNEGUDLDEHM-UHFFFAOYSA-N
MW336.16 g/mol
LogP3.37
Rot. Bonds3

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

5-[(3-bromo-4-fluorophenyl)methylamino]-1,3-dihydrobenzimidazol-2-one (PubChem CID 28622488) has the molecular formula C14H11BrFN3O and a molecular weight of 336.16 g/mol. Its IUPAC name is 5-[(3-bromo-4-fluorophenyl)methylamino]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[(3-bromo-4-fluorophenyl)methylamino]-1,3-dihydrobenzimidazol-2-one
PubChem CID28622488
Molecular FormulaC14H11BrFN3O
Molecular Weight336.16 g/mol
Exact Mass335.01
IUPAC Name5-[(3-bromo-4-fluorophenyl)methylamino]-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2ccc(NCc3ccc(F)c(Br)c3)cc2[nH]1
InChIInChI=1S/C14H11BrFN3O/c15-10-5-8(1-3-11(10)16)7-17-9-2-4-12-13(6-9)19-14(20)18-12/h1-6,17H,7H2,(H2,18,19,20)
InChIKeyYWZSNEGUDLDEHM-UHFFFAOYSA-N
XLogP3.37
TPSA60.68 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.16
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_A(5)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromo-4-fluorophenyl)methylamino]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[(3-bromo-4-fluorophenyl)methylamino]-1,3-dihydrobenzimidazol-2-one (CID 28622488) is 5-[(3-bromo-4-fluorophenyl)methylamino]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[(3-bromo-4-fluorophenyl)methylamino]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[(3-bromo-4-fluorophenyl)methylamino]-1,3-dihydrobenzimidazol-2-one is O=c1[nH]c2ccc(NCc3ccc(F)c(Br)c3)cc2[nH]1.
What is the InChIKey of 5-[(3-bromo-4-fluorophenyl)methylamino]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is YWZSNEGUDLDEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrFN3O/c15-10-5-8(1-3-11(10)16)7-17-9-2-4-12-13(6-9)19-14(20)18-12/h1-6,17H,7H2,(H2,18,19,20).
What are the key properties of 5-[(3-bromo-4-fluorophenyl)methylamino]-1,3-dihydrobenzimidazol-2-one?
5-[(3-bromo-4-fluorophenyl)methylamino]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 336.16 g/mol, XLogP of 3.37, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromo-4-fluorophenyl)methylamino]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 28622488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).