1-(4-bromo-2-methylphenyl)-3-[2-(4-fluorophenyl)ethyl]urea

C16H16BrFN2O — CID 52565167

IUPAC1-(4-bromo-2-methylphenyl)-3-[2-(4-fluorophenyl)ethyl]urea
SMILESCc1cc(Br)ccc1NC(=O)NCCc1ccc(F)cc1
InChIInChI=1S/C16H16BrFN2O/c1-11-10-13(17)4-7-15(11)20-16(21)19-9-8-12-2-5-14(18)6-3-12/h2-7,10H,8-9H2,1H3,(H2,19,20,21)
InChIKeyLGOKXDXMBGHZKG-UHFFFAOYSA-N
MW351.22 g/mol
LogP4.26
Rot. Bonds4

About 1-(4-bromo-2-methylphenyl)-3-[2-(4-fluorophenyl)ethyl]urea

1-(4-bromo-2-methylphenyl)-3-[2-(4-fluorophenyl)ethyl]urea (PubChem CID 52565167) has the molecular formula C16H16BrFN2O and a molecular weight of 351.22 g/mol. Its IUPAC name is 1-(4-bromo-2-methylphenyl)-3-[2-(4-fluorophenyl)ethyl]urea.

Molecular Properties

Compound Name1-(4-bromo-2-methylphenyl)-3-[2-(4-fluorophenyl)ethyl]urea
PubChem CID52565167
Molecular FormulaC16H16BrFN2O
Molecular Weight351.22 g/mol
Exact Mass350.04
IUPAC Name1-(4-bromo-2-methylphenyl)-3-[2-(4-fluorophenyl)ethyl]urea
SMILESCc1cc(Br)ccc1NC(=O)NCCc1ccc(F)cc1
InChIInChI=1S/C16H16BrFN2O/c1-11-10-13(17)4-7-15(11)20-16(21)19-9-8-12-2-5-14(18)6-3-12/h2-7,10H,8-9H2,1H3,(H2,19,20,21)
InChIKeyLGOKXDXMBGHZKG-UHFFFAOYSA-N
XLogP4.26
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.22
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-[2-(4-bromophenyl)ethyl]-3-(4-hydroxy-2-methylphenyl)urea
CID 108902269
1-[2-(4-bromophenyl)ethyl]-3-[4-(diethylamino)-2-methylphenyl]urea
CID 108902455
1-(4-bromo-2-methylphenyl)-3-(4-fluorophenyl)urea
CID 17262139
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1-(4-bromo-2-methylphenyl)-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]urea
CID 113214403
1-[2-(4-fluorophenyl)ethyl]-3-(2-methyl-4-morpholin-4-ylphenyl)urea
CID 34692095
1-(4-bromo-2-methylphenyl)-3-[(4-methylphenyl)methyl]urea
CID 3790845
1-(4-bromo-2-methylphenyl)-3-[2-(3-fluorophenoxy)ethyl]urea
CID 112970416
1-[2-(4-bromophenyl)ethyl]-3-(3,4-dimethylphenyl)urea
CID 108894116
1-(2,4-dimethylphenyl)-3-[2-(4-methoxyphenyl)ethyl]urea
CID 108901898
1-(4-bromo-2-methylphenyl)-3-[2-(3,5-dimethylphenoxy)ethyl]urea
CID 112974036
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CID 3869788

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-methylphenyl)-3-[2-(4-fluorophenyl)ethyl]urea?
The IUPAC name of 1-(4-bromo-2-methylphenyl)-3-[2-(4-fluorophenyl)ethyl]urea (CID 52565167) is 1-(4-bromo-2-methylphenyl)-3-[2-(4-fluorophenyl)ethyl]urea.
What is the SMILES notation for 1-(4-bromo-2-methylphenyl)-3-[2-(4-fluorophenyl)ethyl]urea?
The canonical SMILES for 1-(4-bromo-2-methylphenyl)-3-[2-(4-fluorophenyl)ethyl]urea is Cc1cc(Br)ccc1NC(=O)NCCc1ccc(F)cc1.
What is the InChIKey of 1-(4-bromo-2-methylphenyl)-3-[2-(4-fluorophenyl)ethyl]urea?
The InChIKey is LGOKXDXMBGHZKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrFN2O/c1-11-10-13(17)4-7-15(11)20-16(21)19-9-8-12-2-5-14(18)6-3-12/h2-7,10H,8-9H2,1H3,(H2,19,20,21).
What are the key properties of 1-(4-bromo-2-methylphenyl)-3-[2-(4-fluorophenyl)ethyl]urea?
1-(4-bromo-2-methylphenyl)-3-[2-(4-fluorophenyl)ethyl]urea has a molecular weight of 351.22 g/mol, XLogP of 4.26, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-methylphenyl)-3-[2-(4-fluorophenyl)ethyl]urea is sourced from PubChem (CID 52565167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).