1-(2-amino-4-bromo-5-fluorophenyl)-3-phenylbenzimidazol-2-one

C19H13BrFN3O — CID 129200393

IUPAC1-(2-amino-4-bromo-5-fluorophenyl)-3-phenylbenzimidazol-2-one
SMILESNc1cc(Br)c(F)cc1-n1c(=O)n(-c2ccccc2)c2ccccc21
InChIInChI=1S/C19H13BrFN3O/c20-13-10-15(22)18(11-14(13)21)24-17-9-5-4-8-16(17)23(19(24)25)12-6-2-1-3-7-12/h1-11H,22H2
InChIKeyXWLBMLQSHCVMKE-UHFFFAOYSA-N
MW398.24 g/mol
LogP4.27
Rot. Bonds2

About 1-(2-amino-4-bromo-5-fluorophenyl)-3-phenylbenzimidazol-2-one

1-(2-amino-4-bromo-5-fluorophenyl)-3-phenylbenzimidazol-2-one (PubChem CID 129200393) has the molecular formula C19H13BrFN3O and a molecular weight of 398.24 g/mol. Its IUPAC name is 1-(2-amino-4-bromo-5-fluorophenyl)-3-phenylbenzimidazol-2-one.

Molecular Properties

Compound Name1-(2-amino-4-bromo-5-fluorophenyl)-3-phenylbenzimidazol-2-one
PubChem CID129200393
Molecular FormulaC19H13BrFN3O
Molecular Weight398.24 g/mol
Exact Mass397.02
IUPAC Name1-(2-amino-4-bromo-5-fluorophenyl)-3-phenylbenzimidazol-2-one
SMILESNc1cc(Br)c(F)cc1-n1c(=O)n(-c2ccccc2)c2ccccc21
InChIInChI=1S/C19H13BrFN3O/c20-13-10-15(22)18(11-14(13)21)24-17-9-5-4-8-16(17)23(19(24)25)12-6-2-1-3-7-12/h1-11H,22H2
InChIKeyXWLBMLQSHCVMKE-UHFFFAOYSA-N
XLogP4.27
TPSA52.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.24
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-4-bromo-5-fluorophenyl)-3-phenylbenzimidazol-2-one?
The IUPAC name of 1-(2-amino-4-bromo-5-fluorophenyl)-3-phenylbenzimidazol-2-one (CID 129200393) is 1-(2-amino-4-bromo-5-fluorophenyl)-3-phenylbenzimidazol-2-one.
What is the SMILES notation for 1-(2-amino-4-bromo-5-fluorophenyl)-3-phenylbenzimidazol-2-one?
The canonical SMILES for 1-(2-amino-4-bromo-5-fluorophenyl)-3-phenylbenzimidazol-2-one is Nc1cc(Br)c(F)cc1-n1c(=O)n(-c2ccccc2)c2ccccc21.
What is the InChIKey of 1-(2-amino-4-bromo-5-fluorophenyl)-3-phenylbenzimidazol-2-one?
The InChIKey is XWLBMLQSHCVMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrFN3O/c20-13-10-15(22)18(11-14(13)21)24-17-9-5-4-8-16(17)23(19(24)25)12-6-2-1-3-7-12/h1-11H,22H2.
What are the key properties of 1-(2-amino-4-bromo-5-fluorophenyl)-3-phenylbenzimidazol-2-one?
1-(2-amino-4-bromo-5-fluorophenyl)-3-phenylbenzimidazol-2-one has a molecular weight of 398.24 g/mol, XLogP of 4.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-4-bromo-5-fluorophenyl)-3-phenylbenzimidazol-2-one is sourced from PubChem (CID 129200393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).