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

C21H23F3N2O2 — CID 11989792

IUPAC2-[[5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]amino]ethanol
SMILESOCCNC1COC2c3cc(C(F)(F)F)ccc3NC(c3ccccc3)C2C1
InChIInChI=1S/C21H23F3N2O2/c22-21(23,24)14-6-7-18-16(10-14)20-17(11-15(12-28-20)25-8-9-27)19(26-18)13-4-2-1-3-5-13/h1-7,10,15,17,19-20,25-27H,8-9,11-12H2
InChIKeyAGJXTNMMHIHHPM-UHFFFAOYSA-N
MW392.42 g/mol
LogP3.90
Rot. Bonds4

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

2-[[5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]amino]ethanol (PubChem CID 11989792) has the molecular formula C21H23F3N2O2 and a molecular weight of 392.42 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]amino]ethanol.

Molecular Properties

Compound Name2-[[5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]amino]ethanol
PubChem CID11989792
Molecular FormulaC21H23F3N2O2
Molecular Weight392.42 g/mol
Exact Mass392.17
IUPAC Name2-[[5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]amino]ethanol
SMILESOCCNC1COC2c3cc(C(F)(F)F)ccc3NC(c3ccccc3)C2C1
InChIInChI=1S/C21H23F3N2O2/c22-21(23,24)14-6-7-18-16(10-14)20-17(11-15(12-28-20)25-8-9-27)19(26-18)13-4-2-1-3-5-13/h1-7,10,15,17,19-20,25-27H,8-9,11-12H2
InChIKeyAGJXTNMMHIHHPM-UHFFFAOYSA-N
XLogP3.90
TPSA53.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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]amino]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]amino]ethanol (CID 11989792) is 2-[[5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]amino]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]amino]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]amino]ethanol is OCCNC1COC2c3cc(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]amino]ethanol?
The InChIKey is AGJXTNMMHIHHPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O2/c22-21(23,24)14-6-7-18-16(10-14)20-17(11-15(12-28-20)25-8-9-27)19(26-18)13-4-2-1-3-5-13/h1-7,10,15,17,19-20,25-27H,8-9,11-12H2.
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]amino]ethanol?
2-[[5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]amino]ethanol has a molecular weight of 392.42 g/mol, XLogP of 3.90, 4 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]amino]ethanol is sourced from PubChem (CID 11989792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).