2-(4-amino-2-chlorophenoxy)-5-fluorobenzonitrile

C13H8ClFN2O — CID 55231892

IUPAC2-(4-amino-2-chlorophenoxy)-5-fluorobenzonitrile
SMILESN#Cc1cc(F)ccc1Oc1ccc(N)cc1Cl
InChIInChI=1S/C13H8ClFN2O/c14-11-6-10(17)2-4-13(11)18-12-3-1-9(15)5-8(12)7-16/h1-6H,17H2
InChIKeyYXWMBTIXPMMSPG-UHFFFAOYSA-N
MW262.67 g/mol
LogP3.73
Rot. Bonds2

About 2-(4-amino-2-chlorophenoxy)-5-fluorobenzonitrile

2-(4-amino-2-chlorophenoxy)-5-fluorobenzonitrile (PubChem CID 55231892) has the molecular formula C13H8ClFN2O and a molecular weight of 262.67 g/mol. Its IUPAC name is 2-(4-amino-2-chlorophenoxy)-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-(4-amino-2-chlorophenoxy)-5-fluorobenzonitrile
PubChem CID55231892
Molecular FormulaC13H8ClFN2O
Molecular Weight262.67 g/mol
Exact Mass262.03
IUPAC Name2-(4-amino-2-chlorophenoxy)-5-fluorobenzonitrile
SMILESN#Cc1cc(F)ccc1Oc1ccc(N)cc1Cl
InChIInChI=1S/C13H8ClFN2O/c14-11-6-10(17)2-4-13(11)18-12-3-1-9(15)5-8(12)7-16/h1-6H,17H2
InChIKeyYXWMBTIXPMMSPG-UHFFFAOYSA-N
XLogP3.73
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.67
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-2-chlorophenoxy)-5-fluorobenzonitrile?
The IUPAC name of 2-(4-amino-2-chlorophenoxy)-5-fluorobenzonitrile (CID 55231892) is 2-(4-amino-2-chlorophenoxy)-5-fluorobenzonitrile.
What is the SMILES notation for 2-(4-amino-2-chlorophenoxy)-5-fluorobenzonitrile?
The canonical SMILES for 2-(4-amino-2-chlorophenoxy)-5-fluorobenzonitrile is N#Cc1cc(F)ccc1Oc1ccc(N)cc1Cl.
What is the InChIKey of 2-(4-amino-2-chlorophenoxy)-5-fluorobenzonitrile?
The InChIKey is YXWMBTIXPMMSPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClFN2O/c14-11-6-10(17)2-4-13(11)18-12-3-1-9(15)5-8(12)7-16/h1-6H,17H2.
What are the key properties of 2-(4-amino-2-chlorophenoxy)-5-fluorobenzonitrile?
2-(4-amino-2-chlorophenoxy)-5-fluorobenzonitrile has a molecular weight of 262.67 g/mol, XLogP of 3.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-2-chlorophenoxy)-5-fluorobenzonitrile is sourced from PubChem (CID 55231892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).