2-[[5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]methylamino]ethanol

C22H25F3N2O2 — CID 11989465

IUPAC2-[[5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]methylamino]ethanol
SMILESOCCNCC1COC2c3cc(C(F)(F)F)ccc3NC(c3ccccc3)C2C1
InChIInChI=1S/C22H25F3N2O2/c23-22(24,25)16-6-7-19-17(11-16)21-18(10-14(13-29-21)12-26-8-9-28)20(27-19)15-4-2-1-3-5-15/h1-7,11,14,18,20-21,26-28H,8-10,12-13H2
InChIKeyDJLDKFUGIPCNOK-UHFFFAOYSA-N
MW406.45 g/mol
LogP4.15
Rot. Bonds5

About 2-[[5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]methylamino]ethanol

2-[[5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]methylamino]ethanol (PubChem CID 11989465) has the molecular formula C22H25F3N2O2 and a molecular weight of 406.45 g/mol. Its IUPAC name is 2-[[5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]methylamino]ethanol.

Molecular Properties

Compound Name2-[[5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]methylamino]ethanol
PubChem CID11989465
Molecular FormulaC22H25F3N2O2
Molecular Weight406.45 g/mol
Exact Mass406.19
IUPAC Name2-[[5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]methylamino]ethanol
SMILESOCCNCC1COC2c3cc(C(F)(F)F)ccc3NC(c3ccccc3)C2C1
InChIInChI=1S/C22H25F3N2O2/c23-22(24,25)16-6-7-19-17(11-16)21-18(10-14(13-29-21)12-26-8-9-28)20(27-19)15-4-2-1-3-5-15/h1-7,11,14,18,20-21,26-28H,8-10,12-13H2
InChIKeyDJLDKFUGIPCNOK-UHFFFAOYSA-N
XLogP4.15
TPSA53.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]methylamino]ethanol?
The IUPAC name of 2-[[5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]methylamino]ethanol (CID 11989465) is 2-[[5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]methylamino]ethanol.
What is the SMILES notation for 2-[[5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]methylamino]ethanol?
The canonical SMILES for 2-[[5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]methylamino]ethanol is OCCNCC1COC2c3cc(C(F)(F)F)ccc3NC(c3ccccc3)C2C1.
What is the InChIKey of 2-[[5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]methylamino]ethanol?
The InChIKey is DJLDKFUGIPCNOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N2O2/c23-22(24,25)16-6-7-19-17(11-16)21-18(10-14(13-29-21)12-26-8-9-28)20(27-19)15-4-2-1-3-5-15/h1-7,11,14,18,20-21,26-28H,8-10,12-13H2.
What are the key properties of 2-[[5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]methylamino]ethanol?
2-[[5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]methylamino]ethanol has a molecular weight of 406.45 g/mol, XLogP of 4.15, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]methylamino]ethanol is sourced from PubChem (CID 11989465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).