5-amino-2-(2-chloro-4-fluorophenoxy)benzonitrile

C13H8ClFN2O — CID 61296563

IUPAC5-amino-2-(2-chloro-4-fluorophenoxy)benzonitrile
SMILESN#Cc1cc(N)ccc1Oc1ccc(F)cc1Cl
InChIInChI=1S/C13H8ClFN2O/c14-11-6-9(15)1-3-13(11)18-12-4-2-10(17)5-8(12)7-16/h1-6H,17H2
InChIKeyVIVBYEQAEGZBDF-UHFFFAOYSA-N
MW262.67 g/mol
LogP3.73
Rot. Bonds2

About 5-amino-2-(2-chloro-4-fluorophenoxy)benzonitrile

5-amino-2-(2-chloro-4-fluorophenoxy)benzonitrile (PubChem CID 61296563) has the molecular formula C13H8ClFN2O and a molecular weight of 262.67 g/mol. Its IUPAC name is 5-amino-2-(2-chloro-4-fluorophenoxy)benzonitrile.

Molecular Properties

Compound Name5-amino-2-(2-chloro-4-fluorophenoxy)benzonitrile
PubChem CID61296563
Molecular FormulaC13H8ClFN2O
Molecular Weight262.67 g/mol
Exact Mass262.03
IUPAC Name5-amino-2-(2-chloro-4-fluorophenoxy)benzonitrile
SMILESN#Cc1cc(N)ccc1Oc1ccc(F)cc1Cl
InChIInChI=1S/C13H8ClFN2O/c14-11-6-9(15)1-3-13(11)18-12-4-2-10(17)5-8(12)7-16/h1-6H,17H2
InChIKeyVIVBYEQAEGZBDF-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 5-amino-2-(2-chloro-4-fluorophenoxy)benzonitrile?
The IUPAC name of 5-amino-2-(2-chloro-4-fluorophenoxy)benzonitrile (CID 61296563) is 5-amino-2-(2-chloro-4-fluorophenoxy)benzonitrile.
What is the SMILES notation for 5-amino-2-(2-chloro-4-fluorophenoxy)benzonitrile?
The canonical SMILES for 5-amino-2-(2-chloro-4-fluorophenoxy)benzonitrile is N#Cc1cc(N)ccc1Oc1ccc(F)cc1Cl.
What is the InChIKey of 5-amino-2-(2-chloro-4-fluorophenoxy)benzonitrile?
The InChIKey is VIVBYEQAEGZBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClFN2O/c14-11-6-9(15)1-3-13(11)18-12-4-2-10(17)5-8(12)7-16/h1-6H,17H2.
What are the key properties of 5-amino-2-(2-chloro-4-fluorophenoxy)benzonitrile?
5-amino-2-(2-chloro-4-fluorophenoxy)benzonitrile 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 5-amino-2-(2-chloro-4-fluorophenoxy)benzonitrile is sourced from PubChem (CID 61296563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).