(E)-[(4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydropyrano[3,2-c]quinolin-2-ylidene]methanamine

C20H19F3N2O — CID 162600629

IUPAC(E)-[(4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydropyrano[3,2-c]quinolin-2-ylidene]methanamine
SMILESN/C=C1\CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1
InChIInChI=1S/C20H19F3N2O/c21-20(22,23)13-6-9-17-16(10-13)19-15(8-7-14(11-24)26-19)18(25-17)12-4-2-1-3-5-12/h1-6,9-11,15,18-19,25H,7-8,24H2/b14-11+/t15-,18-,19-/m0/s1
InChIKeyQZIJFJZNEOCKOI-SJWDUZGXSA-N
MW360.38 g/mol
LogP5.14
Rot. Bonds1

About (E)-[(4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydropyrano[3,2-c]quinolin-2-ylidene]methanamine

(E)-[(4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydropyrano[3,2-c]quinolin-2-ylidene]methanamine (PubChem CID 162600629) has the molecular formula C20H19F3N2O and a molecular weight of 360.38 g/mol. Its IUPAC name is (E)-[(4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydropyrano[3,2-c]quinolin-2-ylidene]methanamine.

Molecular Properties

Compound Name(E)-[(4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydropyrano[3,2-c]quinolin-2-ylidene]methanamine
PubChem CID162600629
Molecular FormulaC20H19F3N2O
Molecular Weight360.38 g/mol
Exact Mass360.14
IUPAC Name(E)-[(4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydropyrano[3,2-c]quinolin-2-ylidene]methanamine
SMILESN/C=C1\CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1
InChIInChI=1S/C20H19F3N2O/c21-20(22,23)13-6-9-17-16(10-13)19-15(8-7-14(11-24)26-19)18(25-17)12-4-2-1-3-5-12/h1-6,9-11,15,18-19,25H,7-8,24H2/b14-11+/t15-,18-,19-/m0/s1
InChIKeyQZIJFJZNEOCKOI-SJWDUZGXSA-N
XLogP5.14
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.38
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (E)-[(4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydropyrano[3,2-c]quinolin-2-ylidene]methanamine with MolForge

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Related Compounds

(4aR,5S,10bR)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 70801567
[(2S,4aS,5S,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanamine
CID 59777920
(2S,4aS,5R,10bS)-2-methyl-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 59777691
[(5R)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol
CID 143069925
3-methyl-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 59777726
[5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]methanamine
CID 11989341
(2S,4R,9bS)-4-phenyl-8-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-2-amine
CID 143368480
[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl benzoate
CID 59778054
[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl ethyl carbonate
CID 58956375
N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]ethenesulfonamide
CID 11989214
1-N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-2-methylpropane-1,2-diamine
CID 59777923
N'-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N'-methylethane-1,2-diamine
CID 59778039

Frequently Asked Questions

What is the IUPAC name of (E)-[(4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydropyrano[3,2-c]quinolin-2-ylidene]methanamine?
The IUPAC name of (E)-[(4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydropyrano[3,2-c]quinolin-2-ylidene]methanamine (CID 162600629) is (E)-[(4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydropyrano[3,2-c]quinolin-2-ylidene]methanamine.
What is the SMILES notation for (E)-[(4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydropyrano[3,2-c]quinolin-2-ylidene]methanamine?
The canonical SMILES for (E)-[(4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydropyrano[3,2-c]quinolin-2-ylidene]methanamine is N/C=C1\CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1.
What is the InChIKey of (E)-[(4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydropyrano[3,2-c]quinolin-2-ylidene]methanamine?
The InChIKey is QZIJFJZNEOCKOI-SJWDUZGXSA-N. The full InChI is InChI=1S/C20H19F3N2O/c21-20(22,23)13-6-9-17-16(10-13)19-15(8-7-14(11-24)26-19)18(25-17)12-4-2-1-3-5-12/h1-6,9-11,15,18-19,25H,7-8,24H2/b14-11+/t15-,18-,19-/m0/s1.
What are the key properties of (E)-[(4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydropyrano[3,2-c]quinolin-2-ylidene]methanamine?
(E)-[(4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydropyrano[3,2-c]quinolin-2-ylidene]methanamine has a molecular weight of 360.38 g/mol, XLogP of 5.14, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-[(4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydropyrano[3,2-c]quinolin-2-ylidene]methanamine is sourced from PubChem (CID 162600629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).