4-(4-bromo-2-chlorophenoxy)-3-fluorobenzonitrile

C13H6BrClFNO — CID 43657480

IUPAC4-(4-bromo-2-chlorophenoxy)-3-fluorobenzonitrile
SMILESN#Cc1ccc(Oc2ccc(Br)cc2Cl)c(F)c1
InChIInChI=1S/C13H6BrClFNO/c14-9-2-4-12(10(15)6-9)18-13-3-1-8(7-17)5-11(13)16/h1-6H
InChIKeyBXMXSXZOHKGISP-UHFFFAOYSA-N
MW326.55 g/mol
LogP4.91
Rot. Bonds2

About 4-(4-bromo-2-chlorophenoxy)-3-fluorobenzonitrile

4-(4-bromo-2-chlorophenoxy)-3-fluorobenzonitrile (PubChem CID 43657480) has the molecular formula C13H6BrClFNO and a molecular weight of 326.55 g/mol. Its IUPAC name is 4-(4-bromo-2-chlorophenoxy)-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-(4-bromo-2-chlorophenoxy)-3-fluorobenzonitrile
PubChem CID43657480
Molecular FormulaC13H6BrClFNO
Molecular Weight326.55 g/mol
Exact Mass324.93
IUPAC Name4-(4-bromo-2-chlorophenoxy)-3-fluorobenzonitrile
SMILESN#Cc1ccc(Oc2ccc(Br)cc2Cl)c(F)c1
InChIInChI=1S/C13H6BrClFNO/c14-9-2-4-12(10(15)6-9)18-13-3-1-8(7-17)5-11(13)16/h1-6H
InChIKeyBXMXSXZOHKGISP-UHFFFAOYSA-N
XLogP4.91
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.55
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-bromo-2-fluorophenoxy)-3-chlorobenzonitrile
CID 55180064
4-(2-chloro-4-cyanophenoxy)-3-fluorobenzonitrile
CID 107664801
4-(2-chloro-4-fluorophenoxy)-3-fluorobenzonitrile
CID 54880085
3-amino-4-(4-bromo-2-fluorophenoxy)benzonitrile
CID 43518305
4-(5-bromo-2,3-difluorophenoxy)-3-fluorobenzonitrile
CID 107098253
4-(4-bromo-2-fluorophenoxy)benzonitrile
CID 28876598
4-(3,4-dichlorophenoxy)-3-fluorobenzonitrile
CID 54897766
2-bromo-6-(4-bromo-2-chlorophenoxy)benzonitrile
CID 114881579
5-chloro-2-(4-cyano-2-fluorophenoxy)benzoic acid
CID 61395759
3-bromo-4-(2,4-difluorophenoxy)benzonitrile
CID 82798545
4-(2-amino-5-bromo-4-fluorophenoxy)-3-fluorobenzonitrile
CID 107670129
3-chloro-4-(2,5-dichlorophenoxy)benzonitrile
CID 55223268

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-chlorophenoxy)-3-fluorobenzonitrile?
The IUPAC name of 4-(4-bromo-2-chlorophenoxy)-3-fluorobenzonitrile (CID 43657480) is 4-(4-bromo-2-chlorophenoxy)-3-fluorobenzonitrile.
What is the SMILES notation for 4-(4-bromo-2-chlorophenoxy)-3-fluorobenzonitrile?
The canonical SMILES for 4-(4-bromo-2-chlorophenoxy)-3-fluorobenzonitrile is N#Cc1ccc(Oc2ccc(Br)cc2Cl)c(F)c1.
What is the InChIKey of 4-(4-bromo-2-chlorophenoxy)-3-fluorobenzonitrile?
The InChIKey is BXMXSXZOHKGISP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6BrClFNO/c14-9-2-4-12(10(15)6-9)18-13-3-1-8(7-17)5-11(13)16/h1-6H.
What are the key properties of 4-(4-bromo-2-chlorophenoxy)-3-fluorobenzonitrile?
4-(4-bromo-2-chlorophenoxy)-3-fluorobenzonitrile has a molecular weight of 326.55 g/mol, XLogP of 4.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-chlorophenoxy)-3-fluorobenzonitrile is sourced from PubChem (CID 43657480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).