1-(3-bromo-5-fluorophenyl)-3-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)urea

C13H18BrFN2O3 — CID 84586741

IUPAC1-(3-bromo-5-fluorophenyl)-3-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)urea
SMILESCOCC(C)(CCO)NC(=O)Nc1cc(F)cc(Br)c1
InChIInChI=1S/C13H18BrFN2O3/c1-13(3-4-18,8-20-2)17-12(19)16-11-6-9(14)5-10(15)7-11/h5-7,18H,3-4,8H2,1-2H3,(H2,16,17,19)
InChIKeyNVDUZQDPUMYXDE-UHFFFAOYSA-N
MW349.20 g/mol
LogP2.50
Rot. Bonds6

About 1-(3-bromo-5-fluorophenyl)-3-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)urea

1-(3-bromo-5-fluorophenyl)-3-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)urea (PubChem CID 84586741) has the molecular formula C13H18BrFN2O3 and a molecular weight of 349.20 g/mol. Its IUPAC name is 1-(3-bromo-5-fluorophenyl)-3-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)urea.

Molecular Properties

Compound Name1-(3-bromo-5-fluorophenyl)-3-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)urea
PubChem CID84586741
Molecular FormulaC13H18BrFN2O3
Molecular Weight349.20 g/mol
Exact Mass348.05
IUPAC Name1-(3-bromo-5-fluorophenyl)-3-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)urea
SMILESCOCC(C)(CCO)NC(=O)Nc1cc(F)cc(Br)c1
InChIInChI=1S/C13H18BrFN2O3/c1-13(3-4-18,8-20-2)17-12(19)16-11-6-9(14)5-10(15)7-11/h5-7,18H,3-4,8H2,1-2H3,(H2,16,17,19)
InChIKeyNVDUZQDPUMYXDE-UHFFFAOYSA-N
XLogP2.50
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.20
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-bromo-5-fluorophenyl)-3-[(2R)-4-hydroxy-1-methoxy-2-methylbutan-2-yl]urea
CID 97224068
1-(4-fluoro-2-methylphenyl)-3-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)urea
CID 111967721
1-(3,5-difluorophenyl)-3-(4-hydroxy-2-methylbutan-2-yl)urea
CID 111754526
1-(2-chloro-4-fluorophenyl)-3-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)urea
CID 111967704
1-(4-fluoro-3-pyrrol-1-ylphenyl)-3-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)urea
CID 75426016
1-[(2S)-4-hydroxy-1-methoxy-2-methylbutan-2-yl]-3-(3-thiophen-2-ylphenyl)urea
CID 97019630
4-fluoro-N-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)benzamide
CID 110002940
4-fluoro-N-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)-3,5-dimethylbenzamide
CID 110002811
1-(3-bromo-5-fluorophenyl)-3-(4-hydroxy-3-methylbutan-2-yl)urea
CID 111476035
4-chloro-2-fluoro-N-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)benzamide
CID 110003172
1-(3,5-dimethylphenyl)-3-(4-hydroxy-2-methylbutan-2-yl)urea
CID 111754283
2-fluoro-N-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)-4-(4-methylphenyl)benzamide
CID 110002765

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-fluorophenyl)-3-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)urea?
The IUPAC name of 1-(3-bromo-5-fluorophenyl)-3-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)urea (CID 84586741) is 1-(3-bromo-5-fluorophenyl)-3-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)urea.
What is the SMILES notation for 1-(3-bromo-5-fluorophenyl)-3-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)urea?
The canonical SMILES for 1-(3-bromo-5-fluorophenyl)-3-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)urea is COCC(C)(CCO)NC(=O)Nc1cc(F)cc(Br)c1.
What is the InChIKey of 1-(3-bromo-5-fluorophenyl)-3-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)urea?
The InChIKey is NVDUZQDPUMYXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFN2O3/c1-13(3-4-18,8-20-2)17-12(19)16-11-6-9(14)5-10(15)7-11/h5-7,18H,3-4,8H2,1-2H3,(H2,16,17,19).
What are the key properties of 1-(3-bromo-5-fluorophenyl)-3-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)urea?
1-(3-bromo-5-fluorophenyl)-3-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)urea has a molecular weight of 349.20 g/mol, XLogP of 2.50, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-fluorophenyl)-3-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)urea is sourced from PubChem (CID 84586741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).