3-(5-bromo-2-fluorophenyl)-1-(2-hydroxyethyl)-1-pentylurea

C14H20BrFN2O2 — CID 111120739

IUPAC3-(5-bromo-2-fluorophenyl)-1-(2-hydroxyethyl)-1-pentylurea
SMILESCCCCCN(CCO)C(=O)Nc1cc(Br)ccc1F
InChIInChI=1S/C14H20BrFN2O2/c1-2-3-4-7-18(8-9-19)14(20)17-13-10-11(15)5-6-12(13)16/h5-6,10,19H,2-4,7-9H2,1H3,(H,17,20)
InChIKeyYQHLPVVCNLZZNW-UHFFFAOYSA-N
MW347.23 g/mol
LogP3.60
Rot. Bonds7

About 3-(5-bromo-2-fluorophenyl)-1-(2-hydroxyethyl)-1-pentylurea

3-(5-bromo-2-fluorophenyl)-1-(2-hydroxyethyl)-1-pentylurea (PubChem CID 111120739) has the molecular formula C14H20BrFN2O2 and a molecular weight of 347.23 g/mol. Its IUPAC name is 3-(5-bromo-2-fluorophenyl)-1-(2-hydroxyethyl)-1-pentylurea.

Molecular Properties

Compound Name3-(5-bromo-2-fluorophenyl)-1-(2-hydroxyethyl)-1-pentylurea
PubChem CID111120739
Molecular FormulaC14H20BrFN2O2
Molecular Weight347.23 g/mol
Exact Mass346.07
IUPAC Name3-(5-bromo-2-fluorophenyl)-1-(2-hydroxyethyl)-1-pentylurea
SMILESCCCCCN(CCO)C(=O)Nc1cc(Br)ccc1F
InChIInChI=1S/C14H20BrFN2O2/c1-2-3-4-7-18(8-9-19)14(20)17-13-10-11(15)5-6-12(13)16/h5-6,10,19H,2-4,7-9H2,1H3,(H,17,20)
InChIKeyYQHLPVVCNLZZNW-UHFFFAOYSA-N
XLogP3.60
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.23
LogP ≤ 53.60
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 3-(5-bromo-2-fluorophenyl)-1-(2-hydroxyethyl)-1-pentylurea?
The IUPAC name of 3-(5-bromo-2-fluorophenyl)-1-(2-hydroxyethyl)-1-pentylurea (CID 111120739) is 3-(5-bromo-2-fluorophenyl)-1-(2-hydroxyethyl)-1-pentylurea.
What is the SMILES notation for 3-(5-bromo-2-fluorophenyl)-1-(2-hydroxyethyl)-1-pentylurea?
The canonical SMILES for 3-(5-bromo-2-fluorophenyl)-1-(2-hydroxyethyl)-1-pentylurea is CCCCCN(CCO)C(=O)Nc1cc(Br)ccc1F.
What is the InChIKey of 3-(5-bromo-2-fluorophenyl)-1-(2-hydroxyethyl)-1-pentylurea?
The InChIKey is YQHLPVVCNLZZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrFN2O2/c1-2-3-4-7-18(8-9-19)14(20)17-13-10-11(15)5-6-12(13)16/h5-6,10,19H,2-4,7-9H2,1H3,(H,17,20).
What are the key properties of 3-(5-bromo-2-fluorophenyl)-1-(2-hydroxyethyl)-1-pentylurea?
3-(5-bromo-2-fluorophenyl)-1-(2-hydroxyethyl)-1-pentylurea has a molecular weight of 347.23 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-fluorophenyl)-1-(2-hydroxyethyl)-1-pentylurea is sourced from PubChem (CID 111120739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).