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

C20H21F3N2O — CID 11989341

IUPAC[5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]methanamine
SMILESNCC1COC2c3cc(C(F)(F)F)ccc3NC(c3ccccc3)C2C1
InChIInChI=1S/C20H21F3N2O/c21-20(22,23)14-6-7-17-15(9-14)19-16(8-12(10-24)11-26-19)18(25-17)13-4-2-1-3-5-13/h1-7,9,12,16,18-19,25H,8,10-11,24H2
InChIKeyALACSJHVZQNJQI-UHFFFAOYSA-N
MW362.40 g/mol
LogP4.52
Rot. Bonds2

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

[5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]methanamine (PubChem CID 11989341) has the molecular formula C20H21F3N2O and a molecular weight of 362.40 g/mol. Its IUPAC name is [5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]methanamine.

Molecular Properties

Compound Name[5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]methanamine
PubChem CID11989341
Molecular FormulaC20H21F3N2O
Molecular Weight362.40 g/mol
Exact Mass362.16
IUPAC Name[5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]methanamine
SMILESNCC1COC2c3cc(C(F)(F)F)ccc3NC(c3ccccc3)C2C1
InChIInChI=1S/C20H21F3N2O/c21-20(22,23)14-6-7-17-15(9-14)19-16(8-12(10-24)11-26-19)18(25-17)13-4-2-1-3-5-13/h1-7,9,12,16,18-19,25H,8,10-11,24H2
InChIKeyALACSJHVZQNJQI-UHFFFAOYSA-N
XLogP4.52
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.40
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]methanamine?
The IUPAC name of [5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]methanamine (CID 11989341) is [5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]methanamine.
What is the SMILES notation for [5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]methanamine?
The canonical SMILES for [5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]methanamine is NCC1COC2c3cc(C(F)(F)F)ccc3NC(c3ccccc3)C2C1.
What is the InChIKey of [5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]methanamine?
The InChIKey is ALACSJHVZQNJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O/c21-20(22,23)14-6-7-17-15(9-14)19-16(8-12(10-24)11-26-19)18(25-17)13-4-2-1-3-5-13/h1-7,9,12,16,18-19,25H,8,10-11,24H2.
What are the key properties of [5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]methanamine?
[5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]methanamine has a molecular weight of 362.40 g/mol, XLogP of 4.52, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]methanamine is sourced from PubChem (CID 11989341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).