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

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Related Compounds

6-methyl-2-N,3-N-bis[3-(trifluoromethyl)phenyl]quinoxaline-2,3-diamine
CID 5053700
6-nitro-2-N,3-N-bis[3-(trifluoromethyl)phenyl]quinoxaline-2,3-diamine
CID 3094160
4-[[5-amino-6-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenol
CID 45274467
4-(trifluoromethyl)(18F)phenol
CID 71660610
6-methoxy-2-N,3-N-bis[4-(trifluoromethoxy)phenyl]quinoxaline-2,3-diamine
CID 155541028
2-N,4-N,6-N-tris[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine
CID 154659659
2-chloro-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine
CID 22692746
4-chloro-N-[3-[4-(trifluoromethyl)anilino]quinoxalin-2-yl]benzenesulfonamide
CID 1389033
4-propan-2-yl-3-[[6-(trifluoromethyl)quinolin-4-yl]amino]phenol
CID 44532297
4-[[2-[[2,4-bis(trifluoromethyl)phenyl]methylamino]quinazolin-4-yl]amino]benzoic acid
CID 57334832
16-methyl-6,27-bis(trifluoromethyl)-3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4(9),5,7,10,12,14(19),15,17,20,22,24(29),25,27-pentadecaene
CID 126608669
4-[[3-[(4-bromophenyl)sulfanylamino]quinoxalin-2-yl]amino]phenol
CID 143442942

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).