4-[4-[2-[2-amino-4-(trifluoromethyl)phenyl]ethynyl]-2-chlorophenoxy]benzonitrile

C22H12ClF3N2O — CID 162538247

IUPAC4-[4-[2-[2-amino-4-(trifluoromethyl)phenyl]ethynyl]-2-chlorophenoxy]benzonitrile
SMILESN#Cc1ccc(Oc2ccc(C#Cc3ccc(C(F)(F)F)cc3N)cc2Cl)cc1
InChIInChI=1S/C22H12ClF3N2O/c23-19-11-14(1-5-16-6-7-17(12-20(16)28)22(24,25)26)4-10-21(19)29-18-8-2-15(13-27)3-9-18/h2-4,6-12H,28H2
InChIKeyAOWODFGXTOSNSD-UHFFFAOYSA-N
MW412.80 g/mol
LogP6.00
Rot. Bonds2

About 4-[4-[2-[2-amino-4-(trifluoromethyl)phenyl]ethynyl]-2-chlorophenoxy]benzonitrile

4-[4-[2-[2-amino-4-(trifluoromethyl)phenyl]ethynyl]-2-chlorophenoxy]benzonitrile (PubChem CID 162538247) has the molecular formula C22H12ClF3N2O and a molecular weight of 412.80 g/mol. Its IUPAC name is 4-[4-[2-[2-amino-4-(trifluoromethyl)phenyl]ethynyl]-2-chlorophenoxy]benzonitrile.

Molecular Properties

Compound Name4-[4-[2-[2-amino-4-(trifluoromethyl)phenyl]ethynyl]-2-chlorophenoxy]benzonitrile
PubChem CID162538247
Molecular FormulaC22H12ClF3N2O
Molecular Weight412.80 g/mol
Exact Mass412.06
IUPAC Name4-[4-[2-[2-amino-4-(trifluoromethyl)phenyl]ethynyl]-2-chlorophenoxy]benzonitrile
SMILESN#Cc1ccc(Oc2ccc(C#Cc3ccc(C(F)(F)F)cc3N)cc2Cl)cc1
InChIInChI=1S/C22H12ClF3N2O/c23-19-11-14(1-5-16-6-7-17(12-20(16)28)22(24,25)26)4-10-21(19)29-18-8-2-15(13-27)3-9-18/h2-4,6-12H,28H2
InChIKeyAOWODFGXTOSNSD-UHFFFAOYSA-N
XLogP6.00
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.80
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[4-[2-[2-amino-4-(trifluoromethyl)phenyl]ethynyl]-2-chlorophenoxy]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-3-[4-(trifluoromethyl)phenoxy]benzonitrile
CID 104712583
4-[2-amino-4-(trifluoromethyl)phenoxy]-2-methylbenzonitrile
CID 82000455
1-(4-tert-butylphenoxy)-2-chloro-4-(trifluoromethyl)benzene
CID 70799689
2-(3-chloro-4-fluorophenoxy)-5-(trifluoromethyl)aniline
CID 26189386
4-[2-chloro-4-(trifluoromethyl)phenoxy]phenol
CID 12940613
3-chloro-4-(4-iodophenoxy)benzonitrile
CID 55221862
2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanenitrile
CID 20536118
[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]methanamine
CID 58104277
CID 89104061
CID 89104061
2-[2-chloro-4-(trifluoromethyl)phenoxy]benzonitrile
CID 83409482
4-(4-cyanophenoxy)-3-(trifluoromethyl)benzonitrile
CID 115467720
3-chloro-4-(4-cyanophenoxy)benzenesulfonamide
CID 61374077

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[2-amino-4-(trifluoromethyl)phenyl]ethynyl]-2-chlorophenoxy]benzonitrile?
The IUPAC name of 4-[4-[2-[2-amino-4-(trifluoromethyl)phenyl]ethynyl]-2-chlorophenoxy]benzonitrile (CID 162538247) is 4-[4-[2-[2-amino-4-(trifluoromethyl)phenyl]ethynyl]-2-chlorophenoxy]benzonitrile.
What is the SMILES notation for 4-[4-[2-[2-amino-4-(trifluoromethyl)phenyl]ethynyl]-2-chlorophenoxy]benzonitrile?
The canonical SMILES for 4-[4-[2-[2-amino-4-(trifluoromethyl)phenyl]ethynyl]-2-chlorophenoxy]benzonitrile is N#Cc1ccc(Oc2ccc(C#Cc3ccc(C(F)(F)F)cc3N)cc2Cl)cc1.
What is the InChIKey of 4-[4-[2-[2-amino-4-(trifluoromethyl)phenyl]ethynyl]-2-chlorophenoxy]benzonitrile?
The InChIKey is AOWODFGXTOSNSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12ClF3N2O/c23-19-11-14(1-5-16-6-7-17(12-20(16)28)22(24,25)26)4-10-21(19)29-18-8-2-15(13-27)3-9-18/h2-4,6-12H,28H2.
What are the key properties of 4-[4-[2-[2-amino-4-(trifluoromethyl)phenyl]ethynyl]-2-chlorophenoxy]benzonitrile?
4-[4-[2-[2-amino-4-(trifluoromethyl)phenyl]ethynyl]-2-chlorophenoxy]benzonitrile has a molecular weight of 412.80 g/mol, XLogP of 6.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[2-amino-4-(trifluoromethyl)phenyl]ethynyl]-2-chlorophenoxy]benzonitrile is sourced from PubChem (CID 162538247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).