4-[[3-(4-hydroxyanilino)-6-(trifluoromethyl)quinoxalin-2-yl]amino]phenol

C21H15F3N4O2 — CID 136938461

IUPAC4-[[3-(4-hydroxyanilino)-6-(trifluoromethyl)quinoxalin-2-yl]amino]phenol
SMILESOc1ccc(Nc2nc3ccc(C(F)(F)F)cc3nc2Nc2ccc(O)cc2)cc1
InChIInChI=1S/C21H15F3N4O2/c22-21(23,24)12-1-10-17-18(11-12)28-20(26-14-4-8-16(30)9-5-14)19(27-17)25-13-2-6-15(29)7-3-13/h1-11,29-30H,(H,25,27)(H,26,28)
InChIKeyKAPSSAKOGVOTRK-UHFFFAOYSA-N
MW412.37 g/mol
LogP5.55
Rot. Bonds4

About 4-[[3-(4-hydroxyanilino)-6-(trifluoromethyl)quinoxalin-2-yl]amino]phenol

4-[[3-(4-hydroxyanilino)-6-(trifluoromethyl)quinoxalin-2-yl]amino]phenol (PubChem CID 136938461) has the molecular formula C21H15F3N4O2 and a molecular weight of 412.37 g/mol. Its IUPAC name is 4-[[3-(4-hydroxyanilino)-6-(trifluoromethyl)quinoxalin-2-yl]amino]phenol.

Molecular Properties

Compound Name4-[[3-(4-hydroxyanilino)-6-(trifluoromethyl)quinoxalin-2-yl]amino]phenol
PubChem CID136938461
Molecular FormulaC21H15F3N4O2
Molecular Weight412.37 g/mol
Exact Mass412.11
IUPAC Name4-[[3-(4-hydroxyanilino)-6-(trifluoromethyl)quinoxalin-2-yl]amino]phenol
SMILESOc1ccc(Nc2nc3ccc(C(F)(F)F)cc3nc2Nc2ccc(O)cc2)cc1
InChIInChI=1S/C21H15F3N4O2/c22-21(23,24)12-1-10-17-18(11-12)28-20(26-14-4-8-16(30)9-5-14)19(27-17)25-13-2-6-15(29)7-3-13/h1-11,29-30H,(H,25,27)(H,26,28)
InChIKeyKAPSSAKOGVOTRK-UHFFFAOYSA-N
XLogP5.55
TPSA90.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.37
LogP ≤ 55.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[3-(4-hydroxyanilino)-6-(trifluoromethyl)quinoxalin-2-yl]amino]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-(4-hydroxyanilino)-6-(trifluoromethyl)quinoxalin-2-yl]amino]phenol?
The IUPAC name of 4-[[3-(4-hydroxyanilino)-6-(trifluoromethyl)quinoxalin-2-yl]amino]phenol (CID 136938461) is 4-[[3-(4-hydroxyanilino)-6-(trifluoromethyl)quinoxalin-2-yl]amino]phenol.
What is the SMILES notation for 4-[[3-(4-hydroxyanilino)-6-(trifluoromethyl)quinoxalin-2-yl]amino]phenol?
The canonical SMILES for 4-[[3-(4-hydroxyanilino)-6-(trifluoromethyl)quinoxalin-2-yl]amino]phenol is Oc1ccc(Nc2nc3ccc(C(F)(F)F)cc3nc2Nc2ccc(O)cc2)cc1.
What is the InChIKey of 4-[[3-(4-hydroxyanilino)-6-(trifluoromethyl)quinoxalin-2-yl]amino]phenol?
The InChIKey is KAPSSAKOGVOTRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O2/c22-21(23,24)12-1-10-17-18(11-12)28-20(26-14-4-8-16(30)9-5-14)19(27-17)25-13-2-6-15(29)7-3-13/h1-11,29-30H,(H,25,27)(H,26,28).
What are the key properties of 4-[[3-(4-hydroxyanilino)-6-(trifluoromethyl)quinoxalin-2-yl]amino]phenol?
4-[[3-(4-hydroxyanilino)-6-(trifluoromethyl)quinoxalin-2-yl]amino]phenol has a molecular weight of 412.37 g/mol, XLogP of 5.55, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-hydroxyanilino)-6-(trifluoromethyl)quinoxalin-2-yl]amino]phenol is sourced from PubChem (CID 136938461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).