3-(2-bromo-4-fluorophenoxy)-5-fluorobenzonitrile

C13H6BrF2NO — CID 102817771

IUPAC3-(2-bromo-4-fluorophenoxy)-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(Oc2ccc(F)cc2Br)c1
InChIInChI=1S/C13H6BrF2NO/c14-12-6-9(15)1-2-13(12)18-11-4-8(7-17)3-10(16)5-11/h1-6H
InChIKeyYWMOMMVESULBBE-UHFFFAOYSA-N
MW310.10 g/mol
LogP4.39
Rot. Bonds2

About 3-(2-bromo-4-fluorophenoxy)-5-fluorobenzonitrile

3-(2-bromo-4-fluorophenoxy)-5-fluorobenzonitrile (PubChem CID 102817771) has the molecular formula C13H6BrF2NO and a molecular weight of 310.10 g/mol. Its IUPAC name is 3-(2-bromo-4-fluorophenoxy)-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-(2-bromo-4-fluorophenoxy)-5-fluorobenzonitrile
PubChem CID102817771
Molecular FormulaC13H6BrF2NO
Molecular Weight310.10 g/mol
Exact Mass308.96
IUPAC Name3-(2-bromo-4-fluorophenoxy)-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(Oc2ccc(F)cc2Br)c1
InChIInChI=1S/C13H6BrF2NO/c14-12-6-9(15)1-2-13(12)18-11-4-8(7-17)3-10(16)5-11/h1-6H
InChIKeyYWMOMMVESULBBE-UHFFFAOYSA-N
XLogP4.39
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.10
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-4-(2,4-difluorophenoxy)benzonitrile
CID 82798545
3-(3-chloro-2-fluorophenoxy)-5-fluorobenzonitrile
CID 102818270
3-[(7-bromo-2,2-difluoro-1-oxo-3H-inden-4-yl)oxy]-5-fluorobenzonitrile
CID 134254567
3-(2-tert-butylphenoxy)-5-fluorobenzonitrile
CID 102817773
2-bromo-3-(3-cyano-5-fluorophenoxy)-6-(difluoromethylsulfanyl)benzonitrile
CID 138638029
3-fluoro-5-(2-fluoro-5-methylphenoxy)benzonitrile
CID 102818151
3-fluoro-5-[(2-methyl-3-pyridinyl)oxy]benzonitrile
CID 102818187
4-(3-cyano-5-fluorophenoxy)-3-nitrobenzonitrile
CID 102818063
3-[(4-bromo-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-5-yl)oxy]-5-fluorobenzonitrile
CID 122541914
4-(2-bromo-4-fluorophenoxy)-3-nitrobenzonitrile
CID 34040057
3-(3,5-dimethylphenoxy)-5-fluorobenzonitrile
CID 102817820
5-bromo-2-(3,5-difluorophenoxy)benzonitrile
CID 114891054

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-fluorophenoxy)-5-fluorobenzonitrile?
The IUPAC name of 3-(2-bromo-4-fluorophenoxy)-5-fluorobenzonitrile (CID 102817771) is 3-(2-bromo-4-fluorophenoxy)-5-fluorobenzonitrile.
What is the SMILES notation for 3-(2-bromo-4-fluorophenoxy)-5-fluorobenzonitrile?
The canonical SMILES for 3-(2-bromo-4-fluorophenoxy)-5-fluorobenzonitrile is N#Cc1cc(F)cc(Oc2ccc(F)cc2Br)c1.
What is the InChIKey of 3-(2-bromo-4-fluorophenoxy)-5-fluorobenzonitrile?
The InChIKey is YWMOMMVESULBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6BrF2NO/c14-12-6-9(15)1-2-13(12)18-11-4-8(7-17)3-10(16)5-11/h1-6H.
What are the key properties of 3-(2-bromo-4-fluorophenoxy)-5-fluorobenzonitrile?
3-(2-bromo-4-fluorophenoxy)-5-fluorobenzonitrile has a molecular weight of 310.10 g/mol, XLogP of 4.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4-fluorophenoxy)-5-fluorobenzonitrile is sourced from PubChem (CID 102817771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).