1-(4-bromo-2-fluorophenyl)-3-(3,4-dichlorophenyl)urea

C13H8BrCl2FN2O — CID 1028213

IUPAC1-(4-bromo-2-fluorophenyl)-3-(3,4-dichlorophenyl)urea
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccc(Br)cc1F
InChIInChI=1S/C13H8BrCl2FN2O/c14-7-1-4-12(11(17)5-7)19-13(20)18-8-2-3-9(15)10(16)6-8/h1-6H,(H2,18,19,20)
InChIKeyURVRJMREBWNUQC-UHFFFAOYSA-N
MW378.03 g/mol
LogP5.54
Rot. Bonds2

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

1-(4-bromo-2-fluorophenyl)-3-(3,4-dichlorophenyl)urea (PubChem CID 1028213) has the molecular formula C13H8BrCl2FN2O and a molecular weight of 378.03 g/mol. Its IUPAC name is 1-(4-bromo-2-fluorophenyl)-3-(3,4-dichlorophenyl)urea.

Molecular Properties

Compound Name1-(4-bromo-2-fluorophenyl)-3-(3,4-dichlorophenyl)urea
PubChem CID1028213
Molecular FormulaC13H8BrCl2FN2O
Molecular Weight378.03 g/mol
Exact Mass375.92
IUPAC Name1-(4-bromo-2-fluorophenyl)-3-(3,4-dichlorophenyl)urea
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccc(Br)cc1F
InChIInChI=1S/C13H8BrCl2FN2O/c14-7-1-4-12(11(17)5-7)19-13(20)18-8-2-3-9(15)10(16)6-8/h1-6H,(H2,18,19,20)
InChIKeyURVRJMREBWNUQC-UHFFFAOYSA-N
XLogP5.54
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.03
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-fluorophenyl)-3-(3,4-dichlorophenyl)urea?
The IUPAC name of 1-(4-bromo-2-fluorophenyl)-3-(3,4-dichlorophenyl)urea (CID 1028213) is 1-(4-bromo-2-fluorophenyl)-3-(3,4-dichlorophenyl)urea.
What is the SMILES notation for 1-(4-bromo-2-fluorophenyl)-3-(3,4-dichlorophenyl)urea?
The canonical SMILES for 1-(4-bromo-2-fluorophenyl)-3-(3,4-dichlorophenyl)urea is O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccc(Br)cc1F.
What is the InChIKey of 1-(4-bromo-2-fluorophenyl)-3-(3,4-dichlorophenyl)urea?
The InChIKey is URVRJMREBWNUQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrCl2FN2O/c14-7-1-4-12(11(17)5-7)19-13(20)18-8-2-3-9(15)10(16)6-8/h1-6H,(H2,18,19,20).
What are the key properties of 1-(4-bromo-2-fluorophenyl)-3-(3,4-dichlorophenyl)urea?
1-(4-bromo-2-fluorophenyl)-3-(3,4-dichlorophenyl)urea has a molecular weight of 378.03 g/mol, XLogP of 5.54, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-fluorophenyl)-3-(3,4-dichlorophenyl)urea is sourced from PubChem (CID 1028213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).