4-[8-amino-4-[3-(trifluoromethoxy)phenyl]-5,6-dihydrobenzo[h]quinolin-2-yl]phenol

C26H19F3N2O2 — CID 166625329

IUPAC4-[8-amino-4-[3-(trifluoromethoxy)phenyl]-5,6-dihydrobenzo[h]quinolin-2-yl]phenol
SMILESNc1ccc2c(c1)CCc1c(-c3cccc(OC(F)(F)F)c3)cc(-c3ccc(O)cc3)nc1-2
InChIInChI=1S/C26H19F3N2O2/c27-26(28,29)33-20-3-1-2-16(13-20)23-14-24(15-4-8-19(32)9-5-15)31-25-21-11-7-18(30)12-17(21)6-10-22(23)25/h1-5,7-9,11-14,32H,6,10,30H2
InChIKeyBBAMQPOKABXIQG-UHFFFAOYSA-N
MW448.44 g/mol
LogP6.37
Rot. Bonds3

About 4-[8-amino-4-[3-(trifluoromethoxy)phenyl]-5,6-dihydrobenzo[h]quinolin-2-yl]phenol

4-[8-amino-4-[3-(trifluoromethoxy)phenyl]-5,6-dihydrobenzo[h]quinolin-2-yl]phenol (PubChem CID 166625329) has the molecular formula C26H19F3N2O2 and a molecular weight of 448.44 g/mol. Its IUPAC name is 4-[8-amino-4-[3-(trifluoromethoxy)phenyl]-5,6-dihydrobenzo[h]quinolin-2-yl]phenol.

Molecular Properties

Compound Name4-[8-amino-4-[3-(trifluoromethoxy)phenyl]-5,6-dihydrobenzo[h]quinolin-2-yl]phenol
PubChem CID166625329
Molecular FormulaC26H19F3N2O2
Molecular Weight448.44 g/mol
Exact Mass448.14
IUPAC Name4-[8-amino-4-[3-(trifluoromethoxy)phenyl]-5,6-dihydrobenzo[h]quinolin-2-yl]phenol
SMILESNc1ccc2c(c1)CCc1c(-c3cccc(OC(F)(F)F)c3)cc(-c3ccc(O)cc3)nc1-2
InChIInChI=1S/C26H19F3N2O2/c27-26(28,29)33-20-3-1-2-16(13-20)23-14-24(15-4-8-19(32)9-5-15)31-25-21-11-7-18(30)12-17(21)6-10-22(23)25/h1-5,7-9,11-14,32H,6,10,30H2
InChIKeyBBAMQPOKABXIQG-UHFFFAOYSA-N
XLogP6.37
TPSA68.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.44
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-4-[3-(trifluoromethoxy)phenyl]-5,6-dihydrobenzo[h]quinolin-2-yl]phenol?
The IUPAC name of 4-[8-amino-4-[3-(trifluoromethoxy)phenyl]-5,6-dihydrobenzo[h]quinolin-2-yl]phenol (CID 166625329) is 4-[8-amino-4-[3-(trifluoromethoxy)phenyl]-5,6-dihydrobenzo[h]quinolin-2-yl]phenol.
What is the SMILES notation for 4-[8-amino-4-[3-(trifluoromethoxy)phenyl]-5,6-dihydrobenzo[h]quinolin-2-yl]phenol?
The canonical SMILES for 4-[8-amino-4-[3-(trifluoromethoxy)phenyl]-5,6-dihydrobenzo[h]quinolin-2-yl]phenol is Nc1ccc2c(c1)CCc1c(-c3cccc(OC(F)(F)F)c3)cc(-c3ccc(O)cc3)nc1-2.
What is the InChIKey of 4-[8-amino-4-[3-(trifluoromethoxy)phenyl]-5,6-dihydrobenzo[h]quinolin-2-yl]phenol?
The InChIKey is BBAMQPOKABXIQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3N2O2/c27-26(28,29)33-20-3-1-2-16(13-20)23-14-24(15-4-8-19(32)9-5-15)31-25-21-11-7-18(30)12-17(21)6-10-22(23)25/h1-5,7-9,11-14,32H,6,10,30H2.
What are the key properties of 4-[8-amino-4-[3-(trifluoromethoxy)phenyl]-5,6-dihydrobenzo[h]quinolin-2-yl]phenol?
4-[8-amino-4-[3-(trifluoromethoxy)phenyl]-5,6-dihydrobenzo[h]quinolin-2-yl]phenol has a molecular weight of 448.44 g/mol, XLogP of 6.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-4-[3-(trifluoromethoxy)phenyl]-5,6-dihydrobenzo[h]quinolin-2-yl]phenol is sourced from PubChem (CID 166625329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).