1-(4-bromophenyl)-3-[2-(2-fluorophenoxy)ethyl]urea

C15H14BrFN2O2 — CID 598849

IUPAC1-(4-bromophenyl)-3-[2-(2-fluorophenoxy)ethyl]urea
SMILESO=C(NCCOc1ccccc1F)Nc1ccc(Br)cc1
InChIInChI=1S/C15H14BrFN2O2/c16-11-5-7-12(8-6-11)19-15(20)18-9-10-21-14-4-2-1-3-13(14)17/h1-8H,9-10H2,(H2,18,19,20)
InChIKeyXNUPBGQMWJUFMC-UHFFFAOYSA-N
MW353.19 g/mol
LogP3.79
Rot. Bonds5

About 1-(4-bromophenyl)-3-[2-(2-fluorophenoxy)ethyl]urea

1-(4-bromophenyl)-3-[2-(2-fluorophenoxy)ethyl]urea (PubChem CID 598849) has the molecular formula C15H14BrFN2O2 and a molecular weight of 353.19 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[2-(2-fluorophenoxy)ethyl]urea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[2-(2-fluorophenoxy)ethyl]urea
PubChem CID598849
Molecular FormulaC15H14BrFN2O2
Molecular Weight353.19 g/mol
Exact Mass352.02
IUPAC Name1-(4-bromophenyl)-3-[2-(2-fluorophenoxy)ethyl]urea
SMILESO=C(NCCOc1ccccc1F)Nc1ccc(Br)cc1
InChIInChI=1S/C15H14BrFN2O2/c16-11-5-7-12(8-6-11)19-15(20)18-9-10-21-14-4-2-1-3-13(14)17/h1-8H,9-10H2,(H2,18,19,20)
InChIKeyXNUPBGQMWJUFMC-UHFFFAOYSA-N
XLogP3.79
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.19
LogP ≤ 53.79
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-(4-bromophenyl)-3-[2-(2-fluorophenoxy)ethyl]urea?
The IUPAC name of 1-(4-bromophenyl)-3-[2-(2-fluorophenoxy)ethyl]urea (CID 598849) is 1-(4-bromophenyl)-3-[2-(2-fluorophenoxy)ethyl]urea.
What is the SMILES notation for 1-(4-bromophenyl)-3-[2-(2-fluorophenoxy)ethyl]urea?
The canonical SMILES for 1-(4-bromophenyl)-3-[2-(2-fluorophenoxy)ethyl]urea is O=C(NCCOc1ccccc1F)Nc1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-[2-(2-fluorophenoxy)ethyl]urea?
The InChIKey is XNUPBGQMWJUFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrFN2O2/c16-11-5-7-12(8-6-11)19-15(20)18-9-10-21-14-4-2-1-3-13(14)17/h1-8H,9-10H2,(H2,18,19,20).
What are the key properties of 1-(4-bromophenyl)-3-[2-(2-fluorophenoxy)ethyl]urea?
1-(4-bromophenyl)-3-[2-(2-fluorophenoxy)ethyl]urea has a molecular weight of 353.19 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-[2-(2-fluorophenoxy)ethyl]urea is sourced from PubChem (CID 598849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).