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

C13H18BrFN2O2 — CID 48716681

IUPAC3-[2-(5-bromo-2-fluorophenyl)ethyl]-1-ethyl-1-(2-hydroxyethyl)urea
SMILESCCN(CCO)C(=O)NCCc1cc(Br)ccc1F
InChIInChI=1S/C13H18BrFN2O2/c1-2-17(7-8-18)13(19)16-6-5-10-9-11(14)3-4-12(10)15/h3-4,9,18H,2,5-8H2,1H3,(H,16,19)
InChIKeyYYKMGKCZUMJABA-UHFFFAOYSA-N
MW333.20 g/mol
LogP2.15
Rot. Bonds6

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

3-[2-(5-bromo-2-fluorophenyl)ethyl]-1-ethyl-1-(2-hydroxyethyl)urea (PubChem CID 48716681) has the molecular formula C13H18BrFN2O2 and a molecular weight of 333.20 g/mol. Its IUPAC name is 3-[2-(5-bromo-2-fluorophenyl)ethyl]-1-ethyl-1-(2-hydroxyethyl)urea.

Molecular Properties

Compound Name3-[2-(5-bromo-2-fluorophenyl)ethyl]-1-ethyl-1-(2-hydroxyethyl)urea
PubChem CID48716681
Molecular FormulaC13H18BrFN2O2
Molecular Weight333.20 g/mol
Exact Mass332.05
IUPAC Name3-[2-(5-bromo-2-fluorophenyl)ethyl]-1-ethyl-1-(2-hydroxyethyl)urea
SMILESCCN(CCO)C(=O)NCCc1cc(Br)ccc1F
InChIInChI=1S/C13H18BrFN2O2/c1-2-17(7-8-18)13(19)16-6-5-10-9-11(14)3-4-12(10)15/h3-4,9,18H,2,5-8H2,1H3,(H,16,19)
InChIKeyYYKMGKCZUMJABA-UHFFFAOYSA-N
XLogP2.15
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.20
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-bromo-2-fluorophenyl)ethyl]-1-ethyl-1-(2-hydroxyethyl)urea?
The IUPAC name of 3-[2-(5-bromo-2-fluorophenyl)ethyl]-1-ethyl-1-(2-hydroxyethyl)urea (CID 48716681) is 3-[2-(5-bromo-2-fluorophenyl)ethyl]-1-ethyl-1-(2-hydroxyethyl)urea.
What is the SMILES notation for 3-[2-(5-bromo-2-fluorophenyl)ethyl]-1-ethyl-1-(2-hydroxyethyl)urea?
The canonical SMILES for 3-[2-(5-bromo-2-fluorophenyl)ethyl]-1-ethyl-1-(2-hydroxyethyl)urea is CCN(CCO)C(=O)NCCc1cc(Br)ccc1F.
What is the InChIKey of 3-[2-(5-bromo-2-fluorophenyl)ethyl]-1-ethyl-1-(2-hydroxyethyl)urea?
The InChIKey is YYKMGKCZUMJABA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFN2O2/c1-2-17(7-8-18)13(19)16-6-5-10-9-11(14)3-4-12(10)15/h3-4,9,18H,2,5-8H2,1H3,(H,16,19).
What are the key properties of 3-[2-(5-bromo-2-fluorophenyl)ethyl]-1-ethyl-1-(2-hydroxyethyl)urea?
3-[2-(5-bromo-2-fluorophenyl)ethyl]-1-ethyl-1-(2-hydroxyethyl)urea has a molecular weight of 333.20 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-bromo-2-fluorophenyl)ethyl]-1-ethyl-1-(2-hydroxyethyl)urea is sourced from PubChem (CID 48716681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).