1-(4-bromo-3-fluorophenyl)-3-(3,4-difluorophenyl)urea

C13H8BrF3N2O — CID 171854849

IUPAC1-(4-bromo-3-fluorophenyl)-3-(3,4-difluorophenyl)urea
SMILESO=C(Nc1ccc(F)c(F)c1)Nc1ccc(Br)c(F)c1
InChIInChI=1S/C13H8BrF3N2O/c14-9-3-1-7(5-11(9)16)18-13(20)19-8-2-4-10(15)12(17)6-8/h1-6H,(H2,18,19,20)
InChIKeyCMTKQKJUYVLTSL-UHFFFAOYSA-N
MW345.12 g/mol
LogP4.51
Rot. Bonds2

About 1-(4-bromo-3-fluorophenyl)-3-(3,4-difluorophenyl)urea

1-(4-bromo-3-fluorophenyl)-3-(3,4-difluorophenyl)urea (PubChem CID 171854849) has the molecular formula C13H8BrF3N2O and a molecular weight of 345.12 g/mol. Its IUPAC name is 1-(4-bromo-3-fluorophenyl)-3-(3,4-difluorophenyl)urea.

Molecular Properties

Compound Name1-(4-bromo-3-fluorophenyl)-3-(3,4-difluorophenyl)urea
PubChem CID171854849
Molecular FormulaC13H8BrF3N2O
Molecular Weight345.12 g/mol
Exact Mass343.98
IUPAC Name1-(4-bromo-3-fluorophenyl)-3-(3,4-difluorophenyl)urea
SMILESO=C(Nc1ccc(F)c(F)c1)Nc1ccc(Br)c(F)c1
InChIInChI=1S/C13H8BrF3N2O/c14-9-3-1-7(5-11(9)16)18-13(20)19-8-2-4-10(15)12(17)6-8/h1-6H,(H2,18,19,20)
InChIKeyCMTKQKJUYVLTSL-UHFFFAOYSA-N
XLogP4.51
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.12
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-(4-bromo-3-fluorophenyl)-3-(3-chlorophenyl)urea
CID 65431813
1-(4-bromo-3-fluorophenyl)-3-(3,4-dichlorophenyl)urea
CID 65431622
4-bromo-N-(4-bromo-3-fluorophenyl)-3-fluorobenzamide
CID 65435198
5-bromo-N-(4-bromo-3-fluorophenyl)-2-fluorobenzamide
CID 65438137
4-[(4-bromo-3-fluorophenyl)carbamoylamino]-4-oxobut-2-enoic acid
CID 77069396
methyl N-(4-bromo-3-fluorophenyl)carbamate;molecular iodine
CID 159991921
N-(4-bromo-3-fluorophenyl)cyclopropanecarboxamide
CID 65436838
N-(4-bromo-3-fluorophenyl)-2,2,3,3,3-pentafluoropropanamide
CID 114037844
1-(3-bromo-4-fluorophenyl)-3-(4-methylphenyl)urea
CID 115663057
3-amino-4-bromo-N-(3,4-difluorophenyl)benzamide
CID 61090796
1-tert-butyl-3-(3,4-difluorophenyl)urea
CID 78786872
6-[(4-bromo-3-fluorophenyl)carbamoylamino]-6-oxohexanoic acid
CID 65435210

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-fluorophenyl)-3-(3,4-difluorophenyl)urea?
The IUPAC name of 1-(4-bromo-3-fluorophenyl)-3-(3,4-difluorophenyl)urea (CID 171854849) is 1-(4-bromo-3-fluorophenyl)-3-(3,4-difluorophenyl)urea.
What is the SMILES notation for 1-(4-bromo-3-fluorophenyl)-3-(3,4-difluorophenyl)urea?
The canonical SMILES for 1-(4-bromo-3-fluorophenyl)-3-(3,4-difluorophenyl)urea is O=C(Nc1ccc(F)c(F)c1)Nc1ccc(Br)c(F)c1.
What is the InChIKey of 1-(4-bromo-3-fluorophenyl)-3-(3,4-difluorophenyl)urea?
The InChIKey is CMTKQKJUYVLTSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrF3N2O/c14-9-3-1-7(5-11(9)16)18-13(20)19-8-2-4-10(15)12(17)6-8/h1-6H,(H2,18,19,20).
What are the key properties of 1-(4-bromo-3-fluorophenyl)-3-(3,4-difluorophenyl)urea?
1-(4-bromo-3-fluorophenyl)-3-(3,4-difluorophenyl)urea has a molecular weight of 345.12 g/mol, XLogP of 4.51, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-fluorophenyl)-3-(3,4-difluorophenyl)urea is sourced from PubChem (CID 171854849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).