1-(5-bromo-2-fluorophenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea

C14H20BrFN2O2 — CID 111474799

IUPAC1-(5-bromo-2-fluorophenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
SMILESCC(O)CC(C)(C)CNC(=O)Nc1cc(Br)ccc1F
InChIInChI=1S/C14H20BrFN2O2/c1-9(19)7-14(2,3)8-17-13(20)18-12-6-10(15)4-5-11(12)16/h4-6,9,19H,7-8H2,1-3H3,(H2,17,18,20)
InChIKeyJQIYJMXQFDUBFC-UHFFFAOYSA-N
MW347.23 g/mol
LogP3.51
Rot. Bonds5

About 1-(5-bromo-2-fluorophenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea

1-(5-bromo-2-fluorophenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea (PubChem CID 111474799) has the molecular formula C14H20BrFN2O2 and a molecular weight of 347.23 g/mol. Its IUPAC name is 1-(5-bromo-2-fluorophenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea.

Molecular Properties

Compound Name1-(5-bromo-2-fluorophenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
PubChem CID111474799
Molecular FormulaC14H20BrFN2O2
Molecular Weight347.23 g/mol
Exact Mass346.07
IUPAC Name1-(5-bromo-2-fluorophenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
SMILESCC(O)CC(C)(C)CNC(=O)Nc1cc(Br)ccc1F
InChIInChI=1S/C14H20BrFN2O2/c1-9(19)7-14(2,3)8-17-13(20)18-12-6-10(15)4-5-11(12)16/h4-6,9,19H,7-8H2,1-3H3,(H2,17,18,20)
InChIKeyJQIYJMXQFDUBFC-UHFFFAOYSA-N
XLogP3.51
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.23
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-bromo-2-methylphenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111473854
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111474580
1-(5-bromo-2-fluorophenyl)-3-(2,2,2-trifluoroethyl)urea
CID 116654301
1-(5-chloro-2-methylsulfanylphenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111474307
1-(2-bromo-4-methylphenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111473086
1-(4-hydroxy-2,2-dimethylpentyl)-3-(3,4,5-trifluorophenyl)urea
CID 111475074
1-(4-hydroxy-2,2-dimethylpentyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 111472761
1-(3-chloro-2-fluorophenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111473330
1-(3-bromo-2-methylphenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111474479
1-(4-bromo-2-fluorophenyl)-3-(4-hydroxy-2,2-dimethylbutyl)urea
CID 111472928
1-(3-bromo-4-methylphenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111473570
4-[(5-bromo-2-fluorophenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 114007198

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-fluorophenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea?
The IUPAC name of 1-(5-bromo-2-fluorophenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea (CID 111474799) is 1-(5-bromo-2-fluorophenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea.
What is the SMILES notation for 1-(5-bromo-2-fluorophenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea?
The canonical SMILES for 1-(5-bromo-2-fluorophenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea is CC(O)CC(C)(C)CNC(=O)Nc1cc(Br)ccc1F.
What is the InChIKey of 1-(5-bromo-2-fluorophenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea?
The InChIKey is JQIYJMXQFDUBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrFN2O2/c1-9(19)7-14(2,3)8-17-13(20)18-12-6-10(15)4-5-11(12)16/h4-6,9,19H,7-8H2,1-3H3,(H2,17,18,20).
What are the key properties of 1-(5-bromo-2-fluorophenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea?
1-(5-bromo-2-fluorophenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea has a molecular weight of 347.23 g/mol, XLogP of 3.51, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-fluorophenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea is sourced from PubChem (CID 111474799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).