4-(4-chloro-2-nitrophenoxy)-3-fluorobenzonitrile

C13H6ClFN2O3 — CID 43657467

IUPAC4-(4-chloro-2-nitrophenoxy)-3-fluorobenzonitrile
SMILESN#Cc1ccc(Oc2ccc(Cl)cc2[N+](=O)[O-])c(F)c1
InChIInChI=1S/C13H6ClFN2O3/c14-9-2-4-13(11(6-9)17(18)19)20-12-3-1-8(7-16)5-10(12)15/h1-6H
InChIKeyLKJQSDVFAVRQJZ-UHFFFAOYSA-N
MW292.65 g/mol
LogP4.05
Rot. Bonds3

About 4-(4-chloro-2-nitrophenoxy)-3-fluorobenzonitrile

4-(4-chloro-2-nitrophenoxy)-3-fluorobenzonitrile (PubChem CID 43657467) has the molecular formula C13H6ClFN2O3 and a molecular weight of 292.65 g/mol. Its IUPAC name is 4-(4-chloro-2-nitrophenoxy)-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-(4-chloro-2-nitrophenoxy)-3-fluorobenzonitrile
PubChem CID43657467
Molecular FormulaC13H6ClFN2O3
Molecular Weight292.65 g/mol
Exact Mass292.01
IUPAC Name4-(4-chloro-2-nitrophenoxy)-3-fluorobenzonitrile
SMILESN#Cc1ccc(Oc2ccc(Cl)cc2[N+](=O)[O-])c(F)c1
InChIInChI=1S/C13H6ClFN2O3/c14-9-2-4-13(11(6-9)17(18)19)20-12-3-1-8(7-16)5-10(12)15/h1-6H
InChIKeyLKJQSDVFAVRQJZ-UHFFFAOYSA-N
XLogP4.05
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.65
LogP ≤ 54.05
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

3-fluoro-4-(4-formyl-2-nitrophenoxy)benzonitrile
CID 107665695
4-chloro-1-(4-chloro-2-nitrophenoxy)-2-nitrobenzene
CID 57272170
4-(2-chloro-5-nitrophenoxy)-3-fluorobenzonitrile
CID 63992371
4-(4-cyano-2-fluorophenoxy)-N-methyl-3-nitrobenzamide
CID 133376887
4-(2,5-dimethyl-4-nitrophenoxy)-3-fluorobenzonitrile
CID 63180886
4-(2-cyano-4-nitrophenoxy)-3-fluorobenzonitrile
CID 103792103
4-(2-amino-4-nitrophenoxy)-3-fluorobenzonitrile
CID 107670147
4-(5-chloro-2-nitrophenoxy)-3,5-difluorobenzonitrile
CID 81287464
2-bromo-6-(4-chloro-2-nitrophenoxy)benzonitrile
CID 114881564
4-[4-chloro-3-(4-cyano-2-nitrophenoxy)phenoxy]-3-nitrobenzonitrile
CID 23961758
4-(2-bromo-4-fluorophenoxy)-3-nitrobenzonitrile
CID 34040057
4-(2-chloro-4-cyanophenoxy)-3-fluorobenzonitrile
CID 107664801

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-nitrophenoxy)-3-fluorobenzonitrile?
The IUPAC name of 4-(4-chloro-2-nitrophenoxy)-3-fluorobenzonitrile (CID 43657467) is 4-(4-chloro-2-nitrophenoxy)-3-fluorobenzonitrile.
What is the SMILES notation for 4-(4-chloro-2-nitrophenoxy)-3-fluorobenzonitrile?
The canonical SMILES for 4-(4-chloro-2-nitrophenoxy)-3-fluorobenzonitrile is N#Cc1ccc(Oc2ccc(Cl)cc2[N+](=O)[O-])c(F)c1.
What is the InChIKey of 4-(4-chloro-2-nitrophenoxy)-3-fluorobenzonitrile?
The InChIKey is LKJQSDVFAVRQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6ClFN2O3/c14-9-2-4-13(11(6-9)17(18)19)20-12-3-1-8(7-16)5-10(12)15/h1-6H.
What are the key properties of 4-(4-chloro-2-nitrophenoxy)-3-fluorobenzonitrile?
4-(4-chloro-2-nitrophenoxy)-3-fluorobenzonitrile has a molecular weight of 292.65 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-nitrophenoxy)-3-fluorobenzonitrile is sourced from PubChem (CID 43657467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).