2-(5-bromo-2,3-difluorophenoxy)-5-chlorobenzonitrile

C13H5BrClF2NO — CID 107098218

IUPAC2-(5-bromo-2,3-difluorophenoxy)-5-chlorobenzonitrile
SMILESN#Cc1cc(Cl)ccc1Oc1cc(Br)cc(F)c1F
InChIInChI=1S/C13H5BrClF2NO/c14-8-4-10(16)13(17)12(5-8)19-11-2-1-9(15)3-7(11)6-18/h1-5H
InChIKeyOPYROYLHNNOLJO-UHFFFAOYSA-N
MW344.54 g/mol
LogP5.04
Rot. Bonds2

About 2-(5-bromo-2,3-difluorophenoxy)-5-chlorobenzonitrile

2-(5-bromo-2,3-difluorophenoxy)-5-chlorobenzonitrile (PubChem CID 107098218) has the molecular formula C13H5BrClF2NO and a molecular weight of 344.54 g/mol. Its IUPAC name is 2-(5-bromo-2,3-difluorophenoxy)-5-chlorobenzonitrile.

Molecular Properties

Compound Name2-(5-bromo-2,3-difluorophenoxy)-5-chlorobenzonitrile
PubChem CID107098218
Molecular FormulaC13H5BrClF2NO
Molecular Weight344.54 g/mol
Exact Mass342.92
IUPAC Name2-(5-bromo-2,3-difluorophenoxy)-5-chlorobenzonitrile
SMILESN#Cc1cc(Cl)ccc1Oc1cc(Br)cc(F)c1F
InChIInChI=1S/C13H5BrClF2NO/c14-8-4-10(16)13(17)12(5-8)19-11-2-1-9(15)3-7(11)6-18/h1-5H
InChIKeyOPYROYLHNNOLJO-UHFFFAOYSA-N
XLogP5.04
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.54
LogP ≤ 55.04
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

2-(3-bromo-5-fluorophenoxy)-5-chlorobenzonitrile
CID 81331684
5-chloro-2-(2,4-dibromophenoxy)benzonitrile
CID 64719976
4-(5-bromo-2,3-difluorophenoxy)-3-fluorobenzonitrile
CID 107098253
2-(5-bromo-4-fluoro-2-hydroxyphenoxy)-5-chlorobenzonitrile
CID 69329660
5-chloro-2-(2-fluoro-5-methylphenoxy)benzonitrile
CID 64855399
5-chloro-2-(3-chloro-4-fluorophenoxy)benzonitrile
CID 55256693
5-amino-2-(5-bromo-2-fluorophenoxy)benzonitrile
CID 114671689
2-(6-bromonaphthalen-2-yl)oxy-5-chlorobenzonitrile
CID 63512034
5-amino-2-(2-bromo-4-chlorophenoxy)benzonitrile
CID 61298397
2-(5-bromo-2-fluorophenoxy)-5-(trifluoromethyl)benzonitrile
CID 114672339
2-(5-bromo-2-fluorophenoxy)-5-formylbenzonitrile
CID 114063362
2-(2-bromo-5-nitrophenoxy)-5-chlorobenzonitrile
CID 103010062

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2,3-difluorophenoxy)-5-chlorobenzonitrile?
The IUPAC name of 2-(5-bromo-2,3-difluorophenoxy)-5-chlorobenzonitrile (CID 107098218) is 2-(5-bromo-2,3-difluorophenoxy)-5-chlorobenzonitrile.
What is the SMILES notation for 2-(5-bromo-2,3-difluorophenoxy)-5-chlorobenzonitrile?
The canonical SMILES for 2-(5-bromo-2,3-difluorophenoxy)-5-chlorobenzonitrile is N#Cc1cc(Cl)ccc1Oc1cc(Br)cc(F)c1F.
What is the InChIKey of 2-(5-bromo-2,3-difluorophenoxy)-5-chlorobenzonitrile?
The InChIKey is OPYROYLHNNOLJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5BrClF2NO/c14-8-4-10(16)13(17)12(5-8)19-11-2-1-9(15)3-7(11)6-18/h1-5H.
What are the key properties of 2-(5-bromo-2,3-difluorophenoxy)-5-chlorobenzonitrile?
2-(5-bromo-2,3-difluorophenoxy)-5-chlorobenzonitrile has a molecular weight of 344.54 g/mol, XLogP of 5.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2,3-difluorophenoxy)-5-chlorobenzonitrile is sourced from PubChem (CID 107098218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).