1-(5-bromo-4-fluoro-2-methylphenyl)-3-(3-hydroxy-4-methoxybutyl)urea

C13H18BrFN2O3 — CID 119035065

IUPAC1-(5-bromo-4-fluoro-2-methylphenyl)-3-(3-hydroxy-4-methoxybutyl)urea
SMILESCOCC(O)CCNC(=O)Nc1cc(Br)c(F)cc1C
InChIInChI=1S/C13H18BrFN2O3/c1-8-5-11(15)10(14)6-12(8)17-13(19)16-4-3-9(18)7-20-2/h5-6,9,18H,3-4,7H2,1-2H3,(H2,16,17,19)
InChIKeyZLCAQUFNOLGRSY-UHFFFAOYSA-N
MW349.20 g/mol
LogP2.42
Rot. Bonds6

About 1-(5-bromo-4-fluoro-2-methylphenyl)-3-(3-hydroxy-4-methoxybutyl)urea

1-(5-bromo-4-fluoro-2-methylphenyl)-3-(3-hydroxy-4-methoxybutyl)urea (PubChem CID 119035065) has the molecular formula C13H18BrFN2O3 and a molecular weight of 349.20 g/mol. Its IUPAC name is 1-(5-bromo-4-fluoro-2-methylphenyl)-3-(3-hydroxy-4-methoxybutyl)urea.

Molecular Properties

Compound Name1-(5-bromo-4-fluoro-2-methylphenyl)-3-(3-hydroxy-4-methoxybutyl)urea
PubChem CID119035065
Molecular FormulaC13H18BrFN2O3
Molecular Weight349.20 g/mol
Exact Mass348.05
IUPAC Name1-(5-bromo-4-fluoro-2-methylphenyl)-3-(3-hydroxy-4-methoxybutyl)urea
SMILESCOCC(O)CCNC(=O)Nc1cc(Br)c(F)cc1C
InChIInChI=1S/C13H18BrFN2O3/c1-8-5-11(15)10(14)6-12(8)17-13(19)16-4-3-9(18)7-20-2/h5-6,9,18H,3-4,7H2,1-2H3,(H2,16,17,19)
InChIKeyZLCAQUFNOLGRSY-UHFFFAOYSA-N
XLogP2.42
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 ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-bromo-4-fluoro-2-methylphenyl)-3-propylurea
CID 103274772
1-(4-bromo-3,5-dimethylphenyl)-3-[(3R)-3-hydroxy-4-methoxybutyl]urea
CID 99836310
5-[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]pentanoic acid
CID 107593189
4-[(5-bromo-2,4-difluorophenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 107841425
1-(4-bromo-5-fluoro-2-methylphenyl)-3-(2-methylpropyl)urea
CID 161143801
2-bromo-3-fluoro-N-(3-hydroxy-4-methoxybutyl)benzamide
CID 106243511
1-[[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 107593195
1-(3-hydroxy-4-methoxybutyl)-3-phenylurea
CID 103875503
2-(5-bromo-4-fluoro-2-methylanilino)-N-(1-methoxypropan-2-yl)acetamide
CID 103238726
(2R)-2-[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]pentanoic acid
CID 107593172
2-amino-N-(5-bromo-4-fluoro-2-methylphenyl)propanamide
CID 107592265
(2S)-2-amino-N-(5-bromo-4-fluoro-2-methylphenyl)propanamide
CID 107592355

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-4-fluoro-2-methylphenyl)-3-(3-hydroxy-4-methoxybutyl)urea?
The IUPAC name of 1-(5-bromo-4-fluoro-2-methylphenyl)-3-(3-hydroxy-4-methoxybutyl)urea (CID 119035065) is 1-(5-bromo-4-fluoro-2-methylphenyl)-3-(3-hydroxy-4-methoxybutyl)urea.
What is the SMILES notation for 1-(5-bromo-4-fluoro-2-methylphenyl)-3-(3-hydroxy-4-methoxybutyl)urea?
The canonical SMILES for 1-(5-bromo-4-fluoro-2-methylphenyl)-3-(3-hydroxy-4-methoxybutyl)urea is COCC(O)CCNC(=O)Nc1cc(Br)c(F)cc1C.
What is the InChIKey of 1-(5-bromo-4-fluoro-2-methylphenyl)-3-(3-hydroxy-4-methoxybutyl)urea?
The InChIKey is ZLCAQUFNOLGRSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFN2O3/c1-8-5-11(15)10(14)6-12(8)17-13(19)16-4-3-9(18)7-20-2/h5-6,9,18H,3-4,7H2,1-2H3,(H2,16,17,19).
What are the key properties of 1-(5-bromo-4-fluoro-2-methylphenyl)-3-(3-hydroxy-4-methoxybutyl)urea?
1-(5-bromo-4-fluoro-2-methylphenyl)-3-(3-hydroxy-4-methoxybutyl)urea has a molecular weight of 349.20 g/mol, XLogP of 2.42, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-4-fluoro-2-methylphenyl)-3-(3-hydroxy-4-methoxybutyl)urea is sourced from PubChem (CID 119035065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).