1-(4-bromo-2-fluorophenyl)-3-(4-hydroxy-2,2-dimethylbutyl)urea

C13H18BrFN2O2 — CID 111472928

IUPAC1-(4-bromo-2-fluorophenyl)-3-(4-hydroxy-2,2-dimethylbutyl)urea
SMILESCC(C)(CCO)CNC(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C13H18BrFN2O2/c1-13(2,5-6-18)8-16-12(19)17-11-4-3-9(14)7-10(11)15/h3-4,7,18H,5-6,8H2,1-2H3,(H2,16,17,19)
InChIKeyIEONHBJAYUDPCZ-UHFFFAOYSA-N
MW333.20 g/mol
LogP3.12
Rot. Bonds5

About 1-(4-bromo-2-fluorophenyl)-3-(4-hydroxy-2,2-dimethylbutyl)urea

1-(4-bromo-2-fluorophenyl)-3-(4-hydroxy-2,2-dimethylbutyl)urea (PubChem CID 111472928) has the molecular formula C13H18BrFN2O2 and a molecular weight of 333.20 g/mol. Its IUPAC name is 1-(4-bromo-2-fluorophenyl)-3-(4-hydroxy-2,2-dimethylbutyl)urea.

Molecular Properties

Compound Name1-(4-bromo-2-fluorophenyl)-3-(4-hydroxy-2,2-dimethylbutyl)urea
PubChem CID111472928
Molecular FormulaC13H18BrFN2O2
Molecular Weight333.20 g/mol
Exact Mass332.05
IUPAC Name1-(4-bromo-2-fluorophenyl)-3-(4-hydroxy-2,2-dimethylbutyl)urea
SMILESCC(C)(CCO)CNC(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C13H18BrFN2O2/c1-13(2,5-6-18)8-16-12(19)17-11-4-3-9(14)7-10(11)15/h3-4,7,18H,5-6,8H2,1-2H3,(H2,16,17,19)
InChIKeyIEONHBJAYUDPCZ-UHFFFAOYSA-N
XLogP3.12
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.20
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[(4-bromo-2-fluorophenyl)carbamoylamino]methyl]-2-ethylbutanoic acid
CID 115430757
5-bromo-2-fluoro-N-(4-hydroxy-2,2-dimethylbutyl)benzamide
CID 103772446
N'-(2-fluoro-4-methylphenyl)-N-(4-hydroxy-2,2-dimethylbutyl)oxamide
CID 111491170
1-(5-bromo-2-fluorophenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111474799
1-(2,4-difluorophenyl)-3-(2,3-dihydroxy-2-methylpropyl)urea
CID 66168207
1-(4-amino-2,2-dimethylbutyl)-3-(2-fluorophenyl)urea
CID 106141258
1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-methyl-5-(trifluoromethyl)phenyl]urea
CID 111566330
tert-butyl N-(4-bromo-2-fluorophenyl)carbamate
CID 22736228
2,5-dibromo-N-(4-hydroxy-2,2-dimethylbutyl)benzamide
CID 104920342
N-(4-bromo-2-fluorophenyl)-2-fluoro-2-methylpropanamide
CID 130165280
1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(2,2,2-trifluoroethyl)phenyl]urea
CID 111475443
1-(4-hydroxy-2,2-dimethylbutyl)-3-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]urea
CID 111474236

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-fluorophenyl)-3-(4-hydroxy-2,2-dimethylbutyl)urea?
The IUPAC name of 1-(4-bromo-2-fluorophenyl)-3-(4-hydroxy-2,2-dimethylbutyl)urea (CID 111472928) is 1-(4-bromo-2-fluorophenyl)-3-(4-hydroxy-2,2-dimethylbutyl)urea.
What is the SMILES notation for 1-(4-bromo-2-fluorophenyl)-3-(4-hydroxy-2,2-dimethylbutyl)urea?
The canonical SMILES for 1-(4-bromo-2-fluorophenyl)-3-(4-hydroxy-2,2-dimethylbutyl)urea is CC(C)(CCO)CNC(=O)Nc1ccc(Br)cc1F.
What is the InChIKey of 1-(4-bromo-2-fluorophenyl)-3-(4-hydroxy-2,2-dimethylbutyl)urea?
The InChIKey is IEONHBJAYUDPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFN2O2/c1-13(2,5-6-18)8-16-12(19)17-11-4-3-9(14)7-10(11)15/h3-4,7,18H,5-6,8H2,1-2H3,(H2,16,17,19).
What are the key properties of 1-(4-bromo-2-fluorophenyl)-3-(4-hydroxy-2,2-dimethylbutyl)urea?
1-(4-bromo-2-fluorophenyl)-3-(4-hydroxy-2,2-dimethylbutyl)urea has a molecular weight of 333.20 g/mol, XLogP of 3.12, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-fluorophenyl)-3-(4-hydroxy-2,2-dimethylbutyl)urea is sourced from PubChem (CID 111472928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).