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

C12H16BrFN2O2 — CID 111476035

IUPAC1-(3-bromo-5-fluorophenyl)-3-(4-hydroxy-3-methylbutan-2-yl)urea
SMILESCC(CO)C(C)NC(=O)Nc1cc(F)cc(Br)c1
InChIInChI=1S/C12H16BrFN2O2/c1-7(6-17)8(2)15-12(18)16-11-4-9(13)3-10(14)5-11/h3-5,7-8,17H,6H2,1-2H3,(H2,15,16,18)
InChIKeyCLMHIUODSZBDHT-UHFFFAOYSA-N
MW319.17 g/mol
LogP2.73
Rot. Bonds4

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

1-(3-bromo-5-fluorophenyl)-3-(4-hydroxy-3-methylbutan-2-yl)urea (PubChem CID 111476035) has the molecular formula C12H16BrFN2O2 and a molecular weight of 319.17 g/mol. Its IUPAC name is 1-(3-bromo-5-fluorophenyl)-3-(4-hydroxy-3-methylbutan-2-yl)urea.

Molecular Properties

Compound Name1-(3-bromo-5-fluorophenyl)-3-(4-hydroxy-3-methylbutan-2-yl)urea
PubChem CID111476035
Molecular FormulaC12H16BrFN2O2
Molecular Weight319.17 g/mol
Exact Mass318.04
IUPAC Name1-(3-bromo-5-fluorophenyl)-3-(4-hydroxy-3-methylbutan-2-yl)urea
SMILESCC(CO)C(C)NC(=O)Nc1cc(F)cc(Br)c1
InChIInChI=1S/C12H16BrFN2O2/c1-7(6-17)8(2)15-12(18)16-11-4-9(13)3-10(14)5-11/h3-5,7-8,17H,6H2,1-2H3,(H2,15,16,18)
InChIKeyCLMHIUODSZBDHT-UHFFFAOYSA-N
XLogP2.73
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.17
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-5-fluoro-N-(4-hydroxy-3-methylbutan-2-yl)benzamide
CID 113264397
1-(2,5-difluorophenyl)-3-(4-hydroxy-3-methylbutan-2-yl)urea
CID 111452639
1-(2-chloro-4-fluorophenyl)-3-(4-hydroxy-3-methylbutan-2-yl)urea
CID 111452646
1-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea
CID 111453091
3-[(3-bromo-5-methylphenyl)carbamoylamino]-2-methylbutanoic acid
CID 107576596
1-[4-(difluoromethoxy)phenyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea
CID 111452793
(2R)-2-[(3-bromo-5-methylphenyl)carbamoylamino]propanoic acid
CID 107576611
1-(4-hydroxy-3-methylbutan-2-yl)-3-(4-methylsulfinylphenyl)urea
CID 111578684
1-[3-[(3-fluorophenoxy)methyl]phenyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea
CID 111453032
1-(3-bromo-5-fluorophenyl)-3-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)urea
CID 84586741
1-(3-bromo-5-fluorophenyl)-3-[(2R)-4-hydroxy-1-methoxy-2-methylbutan-2-yl]urea
CID 97224068
3-bromo-N-[(2R,3R)-4-hydroxy-3-methylbutan-2-yl]-5-methylbenzamide
CID 99636875

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-fluorophenyl)-3-(4-hydroxy-3-methylbutan-2-yl)urea?
The IUPAC name of 1-(3-bromo-5-fluorophenyl)-3-(4-hydroxy-3-methylbutan-2-yl)urea (CID 111476035) is 1-(3-bromo-5-fluorophenyl)-3-(4-hydroxy-3-methylbutan-2-yl)urea.
What is the SMILES notation for 1-(3-bromo-5-fluorophenyl)-3-(4-hydroxy-3-methylbutan-2-yl)urea?
The canonical SMILES for 1-(3-bromo-5-fluorophenyl)-3-(4-hydroxy-3-methylbutan-2-yl)urea is CC(CO)C(C)NC(=O)Nc1cc(F)cc(Br)c1.
What is the InChIKey of 1-(3-bromo-5-fluorophenyl)-3-(4-hydroxy-3-methylbutan-2-yl)urea?
The InChIKey is CLMHIUODSZBDHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrFN2O2/c1-7(6-17)8(2)15-12(18)16-11-4-9(13)3-10(14)5-11/h3-5,7-8,17H,6H2,1-2H3,(H2,15,16,18).
What are the key properties of 1-(3-bromo-5-fluorophenyl)-3-(4-hydroxy-3-methylbutan-2-yl)urea?
1-(3-bromo-5-fluorophenyl)-3-(4-hydroxy-3-methylbutan-2-yl)urea has a molecular weight of 319.17 g/mol, XLogP of 2.73, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-fluorophenyl)-3-(4-hydroxy-3-methylbutan-2-yl)urea is sourced from PubChem (CID 111476035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).