4-[(3-bromophenyl)diazenyl]-2-[[3-(trifluoromethyl)phenyl]iminomethyl]phenol

C20H13BrF3N3O — CID 3892840

IUPAC4-[(3-bromophenyl)diazenyl]-2-[[3-(trifluoromethyl)phenyl]iminomethyl]phenol
SMILESOc1ccc(/N=N/c2cccc(Br)c2)cc1/C=N/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H13BrF3N3O/c21-15-4-2-6-17(11-15)26-27-18-7-8-19(28)13(9-18)12-25-16-5-1-3-14(10-16)20(22,23)24/h1-12,28H/b25-12+,27-26+
InChIKeyWKLNRBSPPMJBLY-YPAHDUIOSA-N
MW448.24 g/mol
LogP7.34
Rot. Bonds4

About 4-[(3-bromophenyl)diazenyl]-2-[[3-(trifluoromethyl)phenyl]iminomethyl]phenol

4-[(3-bromophenyl)diazenyl]-2-[[3-(trifluoromethyl)phenyl]iminomethyl]phenol (PubChem CID 3892840) has the molecular formula C20H13BrF3N3O and a molecular weight of 448.24 g/mol. Its IUPAC name is 4-[(3-bromophenyl)diazenyl]-2-[[3-(trifluoromethyl)phenyl]iminomethyl]phenol.

Molecular Properties

Compound Name4-[(3-bromophenyl)diazenyl]-2-[[3-(trifluoromethyl)phenyl]iminomethyl]phenol
PubChem CID3892840
Molecular FormulaC20H13BrF3N3O
Molecular Weight448.24 g/mol
Exact Mass447.02
IUPAC Name4-[(3-bromophenyl)diazenyl]-2-[[3-(trifluoromethyl)phenyl]iminomethyl]phenol
SMILESOc1ccc(/N=N/c2cccc(Br)c2)cc1/C=N/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H13BrF3N3O/c21-15-4-2-6-17(11-15)26-27-18-7-8-19(28)13(9-18)12-25-16-5-1-3-14(10-16)20(22,23)24/h1-12,28H/b25-12+,27-26+
InChIKeyWKLNRBSPPMJBLY-YPAHDUIOSA-N
XLogP7.34
TPSA57.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.24
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-[(3-bromophenyl)diazenyl]-2-[[3-(trifluoromethyl)phenyl]iminomethyl]phenol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromophenyl)diazenyl]-2-[[3-(trifluoromethyl)phenyl]iminomethyl]phenol?
The IUPAC name of 4-[(3-bromophenyl)diazenyl]-2-[[3-(trifluoromethyl)phenyl]iminomethyl]phenol (CID 3892840) is 4-[(3-bromophenyl)diazenyl]-2-[[3-(trifluoromethyl)phenyl]iminomethyl]phenol.
What is the SMILES notation for 4-[(3-bromophenyl)diazenyl]-2-[[3-(trifluoromethyl)phenyl]iminomethyl]phenol?
The canonical SMILES for 4-[(3-bromophenyl)diazenyl]-2-[[3-(trifluoromethyl)phenyl]iminomethyl]phenol is Oc1ccc(/N=N/c2cccc(Br)c2)cc1/C=N/c1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-[(3-bromophenyl)diazenyl]-2-[[3-(trifluoromethyl)phenyl]iminomethyl]phenol?
The InChIKey is WKLNRBSPPMJBLY-YPAHDUIOSA-N. The full InChI is InChI=1S/C20H13BrF3N3O/c21-15-4-2-6-17(11-15)26-27-18-7-8-19(28)13(9-18)12-25-16-5-1-3-14(10-16)20(22,23)24/h1-12,28H/b25-12+,27-26+.
What are the key properties of 4-[(3-bromophenyl)diazenyl]-2-[[3-(trifluoromethyl)phenyl]iminomethyl]phenol?
4-[(3-bromophenyl)diazenyl]-2-[[3-(trifluoromethyl)phenyl]iminomethyl]phenol has a molecular weight of 448.24 g/mol, XLogP of 7.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromophenyl)diazenyl]-2-[[3-(trifluoromethyl)phenyl]iminomethyl]phenol is sourced from PubChem (CID 3892840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).