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

C16H16BrFN2O2 — CID 112970416

IUPAC1-(4-bromo-2-methylphenyl)-3-[2-(3-fluorophenoxy)ethyl]urea
SMILESCc1cc(Br)ccc1NC(=O)NCCOc1cccc(F)c1
InChIInChI=1S/C16H16BrFN2O2/c1-11-9-12(17)5-6-15(11)20-16(21)19-7-8-22-14-4-2-3-13(18)10-14/h2-6,9-10H,7-8H2,1H3,(H2,19,20,21)
InChIKeyFLLREKOKGGZCCS-UHFFFAOYSA-N
MW367.22 g/mol
LogP4.10
Rot. Bonds5

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

1-(4-bromo-2-methylphenyl)-3-[2-(3-fluorophenoxy)ethyl]urea (PubChem CID 112970416) has the molecular formula C16H16BrFN2O2 and a molecular weight of 367.22 g/mol. Its IUPAC name is 1-(4-bromo-2-methylphenyl)-3-[2-(3-fluorophenoxy)ethyl]urea.

Molecular Properties

Compound Name1-(4-bromo-2-methylphenyl)-3-[2-(3-fluorophenoxy)ethyl]urea
PubChem CID112970416
Molecular FormulaC16H16BrFN2O2
Molecular Weight367.22 g/mol
Exact Mass366.04
IUPAC Name1-(4-bromo-2-methylphenyl)-3-[2-(3-fluorophenoxy)ethyl]urea
SMILESCc1cc(Br)ccc1NC(=O)NCCOc1cccc(F)c1
InChIInChI=1S/C16H16BrFN2O2/c1-11-9-12(17)5-6-15(11)20-16(21)19-7-8-22-14-4-2-3-13(18)10-14/h2-6,9-10H,7-8H2,1H3,(H2,19,20,21)
InChIKeyFLLREKOKGGZCCS-UHFFFAOYSA-N
XLogP4.10
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.22
LogP ≤ 54.10
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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Related Compounds

1-(4-bromo-2-methylphenyl)-3-(3-phenoxypropyl)urea
CID 108883260
1-(4-bromo-2-methylphenyl)-3-[2-(3,5-dimethylphenoxy)ethyl]urea
CID 112974036
1-(4-chloro-2-methoxy-5-methylphenyl)-3-[2-(3-fluorophenoxy)ethyl]urea
CID 112970434
1-(2,4-dimethylphenyl)-3-[2-(3-ethoxyphenoxy)ethyl]urea
CID 112973028
1-[2-(4-bromophenoxy)ethyl]-3-(2,4-difluorophenyl)urea
CID 112971370
1-[2-(3-bromophenoxy)ethyl]-3-(5-chloro-2-methylphenyl)urea
CID 112971220
1-(4-chloro-2-methylphenyl)-3-[2-(3-methylphenoxy)ethyl]urea
CID 112969960
1-(4-bromo-2-methylphenyl)-3-(3-fluorophenyl)urea
CID 54911411
1-(4-bromo-2-methylphenyl)-3-[2-(4-fluorophenyl)ethyl]urea
CID 52565167
1-[2-(3-tert-butylphenoxy)ethyl]-3-(2,4-difluorophenyl)urea
CID 112972799
1-(2-cyano-4-fluorophenyl)-3-[2-(3-methylphenoxy)ethyl]urea
CID 78838970
methyl N-[2-(3-fluorophenoxy)ethyl]carbamate
CID 110477679

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-methylphenyl)-3-[2-(3-fluorophenoxy)ethyl]urea?
The IUPAC name of 1-(4-bromo-2-methylphenyl)-3-[2-(3-fluorophenoxy)ethyl]urea (CID 112970416) is 1-(4-bromo-2-methylphenyl)-3-[2-(3-fluorophenoxy)ethyl]urea.
What is the SMILES notation for 1-(4-bromo-2-methylphenyl)-3-[2-(3-fluorophenoxy)ethyl]urea?
The canonical SMILES for 1-(4-bromo-2-methylphenyl)-3-[2-(3-fluorophenoxy)ethyl]urea is Cc1cc(Br)ccc1NC(=O)NCCOc1cccc(F)c1.
What is the InChIKey of 1-(4-bromo-2-methylphenyl)-3-[2-(3-fluorophenoxy)ethyl]urea?
The InChIKey is FLLREKOKGGZCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrFN2O2/c1-11-9-12(17)5-6-15(11)20-16(21)19-7-8-22-14-4-2-3-13(18)10-14/h2-6,9-10H,7-8H2,1H3,(H2,19,20,21).
What are the key properties of 1-(4-bromo-2-methylphenyl)-3-[2-(3-fluorophenoxy)ethyl]urea?
1-(4-bromo-2-methylphenyl)-3-[2-(3-fluorophenoxy)ethyl]urea has a molecular weight of 367.22 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-methylphenyl)-3-[2-(3-fluorophenoxy)ethyl]urea is sourced from PubChem (CID 112970416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).