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

C26H19F3N2O2 — CID 166631276

IUPAC4-[8-amino-4-[2-(trifluoromethoxy)phenyl]-5,6-dihydrobenzo[h]quinolin-2-yl]phenol
SMILESNc1ccc2c(c1)CCc1c(-c3ccccc3OC(F)(F)F)cc(-c3ccc(O)cc3)nc1-2
InChIInChI=1S/C26H19F3N2O2/c27-26(28,29)33-24-4-2-1-3-20(24)22-14-23(15-5-9-18(32)10-6-15)31-25-19-12-8-17(30)13-16(19)7-11-21(22)25/h1-6,8-10,12-14,32H,7,11,30H2
InChIKeyNYIGQULBARGQBG-UHFFFAOYSA-N
MW448.44 g/mol
LogP6.37
Rot. Bonds3

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

4-[8-amino-4-[2-(trifluoromethoxy)phenyl]-5,6-dihydrobenzo[h]quinolin-2-yl]phenol (PubChem CID 166631276) has the molecular formula C26H19F3N2O2 and a molecular weight of 448.44 g/mol. Its IUPAC name is 4-[8-amino-4-[2-(trifluoromethoxy)phenyl]-5,6-dihydrobenzo[h]quinolin-2-yl]phenol.

Molecular Properties

Compound Name4-[8-amino-4-[2-(trifluoromethoxy)phenyl]-5,6-dihydrobenzo[h]quinolin-2-yl]phenol
PubChem CID166631276
Molecular FormulaC26H19F3N2O2
Molecular Weight448.44 g/mol
Exact Mass448.14
IUPAC Name4-[8-amino-4-[2-(trifluoromethoxy)phenyl]-5,6-dihydrobenzo[h]quinolin-2-yl]phenol
SMILESNc1ccc2c(c1)CCc1c(-c3ccccc3OC(F)(F)F)cc(-c3ccc(O)cc3)nc1-2
InChIInChI=1S/C26H19F3N2O2/c27-26(28,29)33-24-4-2-1-3-20(24)22-14-23(15-5-9-18(32)10-6-15)31-25-19-12-8-17(30)13-16(19)7-11-21(22)25/h1-6,8-10,12-14,32H,7,11,30H2
InChIKeyNYIGQULBARGQBG-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-[2-(trifluoromethoxy)phenyl]-5,6-dihydrobenzo[h]quinolin-2-yl]phenol?
The IUPAC name of 4-[8-amino-4-[2-(trifluoromethoxy)phenyl]-5,6-dihydrobenzo[h]quinolin-2-yl]phenol (CID 166631276) is 4-[8-amino-4-[2-(trifluoromethoxy)phenyl]-5,6-dihydrobenzo[h]quinolin-2-yl]phenol.
What is the SMILES notation for 4-[8-amino-4-[2-(trifluoromethoxy)phenyl]-5,6-dihydrobenzo[h]quinolin-2-yl]phenol?
The canonical SMILES for 4-[8-amino-4-[2-(trifluoromethoxy)phenyl]-5,6-dihydrobenzo[h]quinolin-2-yl]phenol is Nc1ccc2c(c1)CCc1c(-c3ccccc3OC(F)(F)F)cc(-c3ccc(O)cc3)nc1-2.
What is the InChIKey of 4-[8-amino-4-[2-(trifluoromethoxy)phenyl]-5,6-dihydrobenzo[h]quinolin-2-yl]phenol?
The InChIKey is NYIGQULBARGQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3N2O2/c27-26(28,29)33-24-4-2-1-3-20(24)22-14-23(15-5-9-18(32)10-6-15)31-25-19-12-8-17(30)13-16(19)7-11-21(22)25/h1-6,8-10,12-14,32H,7,11,30H2.
What are the key properties of 4-[8-amino-4-[2-(trifluoromethoxy)phenyl]-5,6-dihydrobenzo[h]quinolin-2-yl]phenol?
4-[8-amino-4-[2-(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-[2-(trifluoromethoxy)phenyl]-5,6-dihydrobenzo[h]quinolin-2-yl]phenol is sourced from PubChem (CID 166631276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).