3-chloro-4-(3-fluoro-4-nitrophenoxy)benzonitrile

C13H6ClFN2O3 — CID 63088716

IUPAC3-chloro-4-(3-fluoro-4-nitrophenoxy)benzonitrile
SMILESN#Cc1ccc(Oc2ccc([N+](=O)[O-])c(F)c2)c(Cl)c1
InChIInChI=1S/C13H6ClFN2O3/c14-10-5-8(7-16)1-4-13(10)20-9-2-3-12(17(18)19)11(15)6-9/h1-6H
InChIKeyDGHZQFBGVYPZRC-UHFFFAOYSA-N
MW292.65 g/mol
LogP4.05
Rot. Bonds3

About 3-chloro-4-(3-fluoro-4-nitrophenoxy)benzonitrile

3-chloro-4-(3-fluoro-4-nitrophenoxy)benzonitrile (PubChem CID 63088716) has the molecular formula C13H6ClFN2O3 and a molecular weight of 292.65 g/mol. Its IUPAC name is 3-chloro-4-(3-fluoro-4-nitrophenoxy)benzonitrile.

Molecular Properties

Compound Name3-chloro-4-(3-fluoro-4-nitrophenoxy)benzonitrile
PubChem CID63088716
Molecular FormulaC13H6ClFN2O3
Molecular Weight292.65 g/mol
Exact Mass292.01
IUPAC Name3-chloro-4-(3-fluoro-4-nitrophenoxy)benzonitrile
SMILESN#Cc1ccc(Oc2ccc([N+](=O)[O-])c(F)c2)c(Cl)c1
InChIInChI=1S/C13H6ClFN2O3/c14-10-5-8(7-16)1-4-13(10)20-9-2-3-12(17(18)19)11(15)6-9/h1-6H
InChIKeyDGHZQFBGVYPZRC-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-chloro-4-(2-fluoro-6-nitrophenoxy)benzonitrile
CID 104831691
3-(2-chloro-4-fluorophenoxy)-4-nitrobenzonitrile
CID 133477901
4-[4-chloro-3-(4-cyano-2-nitrophenoxy)phenoxy]-3-nitrobenzonitrile
CID 23961758
3-chloro-4-(2-nitrophenoxy)benzonitrile
CID 11708872
4-(4-chloro-3-ethylphenoxy)-3-nitrobenzonitrile
CID 16960381
1-chloro-3-(3-fluoro-4-nitrophenoxy)-2-nitrobenzene
CID 104835402
4-(4-chloro-2-nitrophenoxy)-3-fluorobenzonitrile
CID 43657467
3-(5-chloro-2-nitrophenoxy)benzonitrile
CID 102818094
4-(4-bromo-5-fluoro-2-nitrophenoxy)benzonitrile
CID 103483260
4-(2-chloro-4-cyanophenoxy)-3-fluorobenzonitrile
CID 107664801
4-chloro-2-(3-chloro-4-nitrophenoxy)benzonitrile
CID 63093764
1-chloro-2-(chloromethyl)-3-(3-fluoro-4-nitrophenoxy)benzene
CID 63568216

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(3-fluoro-4-nitrophenoxy)benzonitrile?
The IUPAC name of 3-chloro-4-(3-fluoro-4-nitrophenoxy)benzonitrile (CID 63088716) is 3-chloro-4-(3-fluoro-4-nitrophenoxy)benzonitrile.
What is the SMILES notation for 3-chloro-4-(3-fluoro-4-nitrophenoxy)benzonitrile?
The canonical SMILES for 3-chloro-4-(3-fluoro-4-nitrophenoxy)benzonitrile is N#Cc1ccc(Oc2ccc([N+](=O)[O-])c(F)c2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(3-fluoro-4-nitrophenoxy)benzonitrile?
The InChIKey is DGHZQFBGVYPZRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6ClFN2O3/c14-10-5-8(7-16)1-4-13(10)20-9-2-3-12(17(18)19)11(15)6-9/h1-6H.
What are the key properties of 3-chloro-4-(3-fluoro-4-nitrophenoxy)benzonitrile?
3-chloro-4-(3-fluoro-4-nitrophenoxy)benzonitrile 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 3-chloro-4-(3-fluoro-4-nitrophenoxy)benzonitrile is sourced from PubChem (CID 63088716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).