2-bromo-4-(4-bromo-2,5-dichlorophenoxy)-3-fluorobenzonitrile

C13H4Br2Cl2FNO — CID 107657981

IUPAC2-bromo-4-(4-bromo-2,5-dichlorophenoxy)-3-fluorobenzonitrile
SMILESN#Cc1ccc(Oc2cc(Cl)c(Br)cc2Cl)c(F)c1Br
InChIInChI=1S/C13H4Br2Cl2FNO/c14-7-3-9(17)11(4-8(7)16)20-10-2-1-6(5-19)12(15)13(10)18/h1-4H
InChIKeyDYQDVPVLMXTNLG-UHFFFAOYSA-N
MW439.89 g/mol
LogP6.32
Rot. Bonds2

About 2-bromo-4-(4-bromo-2,5-dichlorophenoxy)-3-fluorobenzonitrile

2-bromo-4-(4-bromo-2,5-dichlorophenoxy)-3-fluorobenzonitrile (PubChem CID 107657981) has the molecular formula C13H4Br2Cl2FNO and a molecular weight of 439.89 g/mol. Its IUPAC name is 2-bromo-4-(4-bromo-2,5-dichlorophenoxy)-3-fluorobenzonitrile.

Molecular Properties

Compound Name2-bromo-4-(4-bromo-2,5-dichlorophenoxy)-3-fluorobenzonitrile
PubChem CID107657981
Molecular FormulaC13H4Br2Cl2FNO
Molecular Weight439.89 g/mol
Exact Mass436.80
IUPAC Name2-bromo-4-(4-bromo-2,5-dichlorophenoxy)-3-fluorobenzonitrile
SMILESN#Cc1ccc(Oc2cc(Cl)c(Br)cc2Cl)c(F)c1Br
InChIInChI=1S/C13H4Br2Cl2FNO/c14-7-3-9(17)11(4-8(7)16)20-10-2-1-6(5-19)12(15)13(10)18/h1-4H
InChIKeyDYQDVPVLMXTNLG-UHFFFAOYSA-N
XLogP6.32
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.89
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(4-amino-2-chlorophenoxy)-2-bromo-3-fluorobenzonitrile
CID 107537476
2-bromo-4-(2-chloro-5-nitrophenoxy)-3-fluorobenzonitrile
CID 107534388
3-bromo-4-(4-bromo-2,5-dichlorophenoxy)benzonitrile
CID 107658012
2-amino-3-(4-bromo-2,5-dichlorophenoxy)benzonitrile
CID 107655342
2-bromo-4-chloro-3-fluorobenzonitrile
CID 89499906
2-bromo-4-(2,3-dimethylphenoxy)-3-fluorobenzonitrile
CID 107534253
2-bromo-4-(3-tert-butylphenoxy)-3-fluorobenzonitrile
CID 107534322
2-bromo-3-fluoro-4-(4-nitrophenoxy)benzonitrile
CID 107534343
4-(4-bromo-2,5-dichlorophenoxy)-3-fluorobenzenecarbothioamide
CID 107658125
2,5-dibromo-4-chlorobenzonitrile
CID 169336345
4-(2,4,5-trichlorophenoxy)benzene-1,2-dicarbonitrile
CID 142771220
2-bromo-4-(2,2-difluoroethoxy)-3-fluorobenzonitrile
CID 107534426

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(4-bromo-2,5-dichlorophenoxy)-3-fluorobenzonitrile?
The IUPAC name of 2-bromo-4-(4-bromo-2,5-dichlorophenoxy)-3-fluorobenzonitrile (CID 107657981) is 2-bromo-4-(4-bromo-2,5-dichlorophenoxy)-3-fluorobenzonitrile.
What is the SMILES notation for 2-bromo-4-(4-bromo-2,5-dichlorophenoxy)-3-fluorobenzonitrile?
The canonical SMILES for 2-bromo-4-(4-bromo-2,5-dichlorophenoxy)-3-fluorobenzonitrile is N#Cc1ccc(Oc2cc(Cl)c(Br)cc2Cl)c(F)c1Br.
What is the InChIKey of 2-bromo-4-(4-bromo-2,5-dichlorophenoxy)-3-fluorobenzonitrile?
The InChIKey is DYQDVPVLMXTNLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H4Br2Cl2FNO/c14-7-3-9(17)11(4-8(7)16)20-10-2-1-6(5-19)12(15)13(10)18/h1-4H.
What are the key properties of 2-bromo-4-(4-bromo-2,5-dichlorophenoxy)-3-fluorobenzonitrile?
2-bromo-4-(4-bromo-2,5-dichlorophenoxy)-3-fluorobenzonitrile has a molecular weight of 439.89 g/mol, XLogP of 6.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(4-bromo-2,5-dichlorophenoxy)-3-fluorobenzonitrile is sourced from PubChem (CID 107657981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).