1-(3-bromophenyl)-3-(2-chloro-4,5-difluorophenyl)urea

C13H8BrClF2N2O — CID 4526979

IUPAC1-(3-bromophenyl)-3-(2-chloro-4,5-difluorophenyl)urea
SMILESO=C(Nc1cccc(Br)c1)Nc1cc(F)c(F)cc1Cl
InChIInChI=1S/C13H8BrClF2N2O/c14-7-2-1-3-8(4-7)18-13(20)19-12-6-11(17)10(16)5-9(12)15/h1-6H,(H2,18,19,20)
InChIKeyYADHZVOGFPPDAE-UHFFFAOYSA-N
MW361.57 g/mol
LogP5.02
Rot. Bonds2

About 1-(3-bromophenyl)-3-(2-chloro-4,5-difluorophenyl)urea

1-(3-bromophenyl)-3-(2-chloro-4,5-difluorophenyl)urea (PubChem CID 4526979) has the molecular formula C13H8BrClF2N2O and a molecular weight of 361.57 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-(2-chloro-4,5-difluorophenyl)urea.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-(2-chloro-4,5-difluorophenyl)urea
PubChem CID4526979
Molecular FormulaC13H8BrClF2N2O
Molecular Weight361.57 g/mol
Exact Mass359.95
IUPAC Name1-(3-bromophenyl)-3-(2-chloro-4,5-difluorophenyl)urea
SMILESO=C(Nc1cccc(Br)c1)Nc1cc(F)c(F)cc1Cl
InChIInChI=1S/C13H8BrClF2N2O/c14-7-2-1-3-8(4-7)18-13(20)19-12-6-11(17)10(16)5-9(12)15/h1-6H,(H2,18,19,20)
InChIKeyYADHZVOGFPPDAE-UHFFFAOYSA-N
XLogP5.02
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.57
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1,3-Bis(2-chlorophenyl)urea
CID 236222
N-(3-bromophenyl)-N'-(4-fluorophenyl)urea
CID 781156
1-(3-Chlorophenyl)-3-(3-fluorophenyl)urea
CID 266468
Mls000756417
CID 302780
1-(3-Chlorophenyl)-3-(4-fluorophenyl)urea
CID 266477
N-(4-bromo-2-fluorophenyl)-N'-phenylurea
CID 897521
1-(4-Bromophenyl)-3-(3-chlorophenyl)urea
CID 302770
1-(4-Chlorophenyl)-3-(4-fluorophenyl)urea
CID 294989
1-(2-Chlorophenyl)-3-phenylurea
CID 302846
1-(4-Bromophenyl)-3-(4-chlorophenyl)urea
CID 730699
1-(4-Bromophenyl)-3-(2-fluorophenyl)urea
CID 310494
N-(4-bromo-2-fluorophenyl)-N'-(3,4-dichlorophenyl)urea
CID 1028213

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3-(2-chloro-4,5-difluorophenyl)urea?
The IUPAC name of 1-(3-bromophenyl)-3-(2-chloro-4,5-difluorophenyl)urea (CID 4526979) is 1-(3-bromophenyl)-3-(2-chloro-4,5-difluorophenyl)urea.
What is the SMILES notation for 1-(3-bromophenyl)-3-(2-chloro-4,5-difluorophenyl)urea?
The canonical SMILES for 1-(3-bromophenyl)-3-(2-chloro-4,5-difluorophenyl)urea is O=C(Nc1cccc(Br)c1)Nc1cc(F)c(F)cc1Cl.
What is the InChIKey of 1-(3-bromophenyl)-3-(2-chloro-4,5-difluorophenyl)urea?
The InChIKey is YADHZVOGFPPDAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrClF2N2O/c14-7-2-1-3-8(4-7)18-13(20)19-12-6-11(17)10(16)5-9(12)15/h1-6H,(H2,18,19,20).
What are the key properties of 1-(3-bromophenyl)-3-(2-chloro-4,5-difluorophenyl)urea?
1-(3-bromophenyl)-3-(2-chloro-4,5-difluorophenyl)urea has a molecular weight of 361.57 g/mol, XLogP of 5.02, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-3-(2-chloro-4,5-difluorophenyl)urea is sourced from PubChem (CID 4526979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).