1-[2-(5-bromo-2-fluorophenyl)ethyl]-3-(3-methoxypropyl)urea

C13H18BrFN2O2 — CID 47430475

IUPAC1-[2-(5-bromo-2-fluorophenyl)ethyl]-3-(3-methoxypropyl)urea
SMILESCOCCCNC(=O)NCCc1cc(Br)ccc1F
InChIInChI=1S/C13H18BrFN2O2/c1-19-8-2-6-16-13(18)17-7-5-10-9-11(14)3-4-12(10)15/h3-4,9H,2,5-8H2,1H3,(H2,16,17,18)
InChIKeyDKTJSFKJVRKUFS-UHFFFAOYSA-N
MW333.20 g/mol
LogP2.47
Rot. Bonds7

About 1-[2-(5-bromo-2-fluorophenyl)ethyl]-3-(3-methoxypropyl)urea

1-[2-(5-bromo-2-fluorophenyl)ethyl]-3-(3-methoxypropyl)urea (PubChem CID 47430475) has the molecular formula C13H18BrFN2O2 and a molecular weight of 333.20 g/mol. Its IUPAC name is 1-[2-(5-bromo-2-fluorophenyl)ethyl]-3-(3-methoxypropyl)urea.

Molecular Properties

Compound Name1-[2-(5-bromo-2-fluorophenyl)ethyl]-3-(3-methoxypropyl)urea
PubChem CID47430475
Molecular FormulaC13H18BrFN2O2
Molecular Weight333.20 g/mol
Exact Mass332.05
IUPAC Name1-[2-(5-bromo-2-fluorophenyl)ethyl]-3-(3-methoxypropyl)urea
SMILESCOCCCNC(=O)NCCc1cc(Br)ccc1F
InChIInChI=1S/C13H18BrFN2O2/c1-19-8-2-6-16-13(18)17-7-5-10-9-11(14)3-4-12(10)15/h3-4,9H,2,5-8H2,1H3,(H2,16,17,18)
InChIKeyDKTJSFKJVRKUFS-UHFFFAOYSA-N
XLogP2.47
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.20
LogP ≤ 52.47
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)ethyl]-3-(3-methoxypropyl)urea?
The IUPAC name of 1-[2-(5-bromo-2-fluorophenyl)ethyl]-3-(3-methoxypropyl)urea (CID 47430475) is 1-[2-(5-bromo-2-fluorophenyl)ethyl]-3-(3-methoxypropyl)urea.
What is the SMILES notation for 1-[2-(5-bromo-2-fluorophenyl)ethyl]-3-(3-methoxypropyl)urea?
The canonical SMILES for 1-[2-(5-bromo-2-fluorophenyl)ethyl]-3-(3-methoxypropyl)urea is COCCCNC(=O)NCCc1cc(Br)ccc1F.
What is the InChIKey of 1-[2-(5-bromo-2-fluorophenyl)ethyl]-3-(3-methoxypropyl)urea?
The InChIKey is DKTJSFKJVRKUFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFN2O2/c1-19-8-2-6-16-13(18)17-7-5-10-9-11(14)3-4-12(10)15/h3-4,9H,2,5-8H2,1H3,(H2,16,17,18).
What are the key properties of 1-[2-(5-bromo-2-fluorophenyl)ethyl]-3-(3-methoxypropyl)urea?
1-[2-(5-bromo-2-fluorophenyl)ethyl]-3-(3-methoxypropyl)urea has a molecular weight of 333.20 g/mol, XLogP of 2.47, 7 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)ethyl]-3-(3-methoxypropyl)urea is sourced from PubChem (CID 47430475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).