4-(3-bromo-5-fluorophenoxy)-3-nitrobenzonitrile

C13H6BrFN2O3 — CID 81331542

IUPAC4-(3-bromo-5-fluorophenoxy)-3-nitrobenzonitrile
SMILESN#Cc1ccc(Oc2cc(F)cc(Br)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H6BrFN2O3/c14-9-4-10(15)6-11(5-9)20-13-2-1-8(7-16)3-12(13)17(18)19/h1-6H
InChIKeyRQHZEOUWXXTLEE-UHFFFAOYSA-N
MW337.10 g/mol
LogP4.16
Rot. Bonds3

About 4-(3-bromo-5-fluorophenoxy)-3-nitrobenzonitrile

4-(3-bromo-5-fluorophenoxy)-3-nitrobenzonitrile (PubChem CID 81331542) has the molecular formula C13H6BrFN2O3 and a molecular weight of 337.10 g/mol. Its IUPAC name is 4-(3-bromo-5-fluorophenoxy)-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-(3-bromo-5-fluorophenoxy)-3-nitrobenzonitrile
PubChem CID81331542
Molecular FormulaC13H6BrFN2O3
Molecular Weight337.10 g/mol
Exact Mass335.95
IUPAC Name4-(3-bromo-5-fluorophenoxy)-3-nitrobenzonitrile
SMILESN#Cc1ccc(Oc2cc(F)cc(Br)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H6BrFN2O3/c14-9-4-10(15)6-11(5-9)20-13-2-1-8(7-16)3-12(13)17(18)19/h1-6H
InChIKeyRQHZEOUWXXTLEE-UHFFFAOYSA-N
XLogP4.16
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.10
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(3-cyano-5-fluorophenoxy)-3-nitrobenzonitrile
CID 102818063
4-(3-fluoro-5-formylphenoxy)-3-nitrobenzonitrile
CID 104881318
4-(2-bromo-4-fluorophenoxy)-3-nitrobenzonitrile
CID 34040057
4-(4-bromo-2-cyanophenoxy)-3-nitrobenzonitrile
CID 115694814
(1R)-1-[4-(3-bromo-5-fluorophenoxy)-3-nitrophenyl]ethanol
CID 81314476
(1S)-1-[4-(3-bromo-5-fluorophenoxy)-3-nitrophenyl]ethanol
CID 81314478
3-bromo-5-(4-bromo-5-fluoro-2-nitrophenoxy)benzonitrile
CID 103483257
6-(3-bromo-5-fluorophenoxy)-3-nitropyridine-2-carbonitrile
CID 103470202
1-(3-bromo-5-fluorophenoxy)-4-fluoro-5-methyl-2-nitrobenzene
CID 103591304
4-(4-cyano-3-methylphenoxy)-3-nitrobenzonitrile
CID 81273442
4-(4-bromo-5-fluoro-2-nitrophenoxy)benzonitrile
CID 103483260
4-[4-chloro-3-(4-cyano-2-nitrophenoxy)phenoxy]-3-nitrobenzonitrile
CID 23961758

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-5-fluorophenoxy)-3-nitrobenzonitrile?
The IUPAC name of 4-(3-bromo-5-fluorophenoxy)-3-nitrobenzonitrile (CID 81331542) is 4-(3-bromo-5-fluorophenoxy)-3-nitrobenzonitrile.
What is the SMILES notation for 4-(3-bromo-5-fluorophenoxy)-3-nitrobenzonitrile?
The canonical SMILES for 4-(3-bromo-5-fluorophenoxy)-3-nitrobenzonitrile is N#Cc1ccc(Oc2cc(F)cc(Br)c2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(3-bromo-5-fluorophenoxy)-3-nitrobenzonitrile?
The InChIKey is RQHZEOUWXXTLEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6BrFN2O3/c14-9-4-10(15)6-11(5-9)20-13-2-1-8(7-16)3-12(13)17(18)19/h1-6H.
What are the key properties of 4-(3-bromo-5-fluorophenoxy)-3-nitrobenzonitrile?
4-(3-bromo-5-fluorophenoxy)-3-nitrobenzonitrile has a molecular weight of 337.10 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-5-fluorophenoxy)-3-nitrobenzonitrile is sourced from PubChem (CID 81331542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).