3-[(4aS,5R,10bS)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol

C19H18F3NO2 — CID 11325532

IUPAC3-[(4aS,5R,10bS)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol
SMILESOc1cccc([C@@H]2Nc3ccc(C(F)(F)F)cc3[C@H]3OCCC[C@H]32)c1
InChIInChI=1S/C19H18F3NO2/c20-19(21,22)12-6-7-16-15(10-12)18-14(5-2-8-25-18)17(23-16)11-3-1-4-13(24)9-11/h1,3-4,6-7,9-10,14,17-18,23-24H,2,5,8H2/t14-,17-,18-/m0/s1
InChIKeyDVQKSMZNYBWYDC-WBAXXEDZSA-N
MW349.35 g/mol
LogP5.05
Rot. Bonds1

About 3-[(4aS,5R,10bS)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol

3-[(4aS,5R,10bS)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol (PubChem CID 11325532) has the molecular formula C19H18F3NO2 and a molecular weight of 349.35 g/mol. Its IUPAC name is 3-[(4aS,5R,10bS)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol.

Molecular Properties

Compound Name3-[(4aS,5R,10bS)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol
PubChem CID11325532
Molecular FormulaC19H18F3NO2
Molecular Weight349.35 g/mol
Exact Mass349.13
IUPAC Name3-[(4aS,5R,10bS)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol
SMILESOc1cccc([C@@H]2Nc3ccc(C(F)(F)F)cc3[C@H]3OCCC[C@H]32)c1
InChIInChI=1S/C19H18F3NO2/c20-19(21,22)12-6-7-16-15(10-12)18-14(5-2-8-25-18)17(23-16)11-3-1-4-13(24)9-11/h1,3-4,6-7,9-10,14,17-18,23-24H,2,5,8H2/t14-,17-,18-/m0/s1
InChIKeyDVQKSMZNYBWYDC-WBAXXEDZSA-N
XLogP5.05
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.35
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4aS,5R,10bS)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol?
The IUPAC name of 3-[(4aS,5R,10bS)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol (CID 11325532) is 3-[(4aS,5R,10bS)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol.
What is the SMILES notation for 3-[(4aS,5R,10bS)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol?
The canonical SMILES for 3-[(4aS,5R,10bS)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol is Oc1cccc([C@@H]2Nc3ccc(C(F)(F)F)cc3[C@H]3OCCC[C@H]32)c1.
What is the InChIKey of 3-[(4aS,5R,10bS)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol?
The InChIKey is DVQKSMZNYBWYDC-WBAXXEDZSA-N. The full InChI is InChI=1S/C19H18F3NO2/c20-19(21,22)12-6-7-16-15(10-12)18-14(5-2-8-25-18)17(23-16)11-3-1-4-13(24)9-11/h1,3-4,6-7,9-10,14,17-18,23-24H,2,5,8H2/t14-,17-,18-/m0/s1.
What are the key properties of 3-[(4aS,5R,10bS)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol?
3-[(4aS,5R,10bS)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol has a molecular weight of 349.35 g/mol, XLogP of 5.05, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4aS,5R,10bS)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol is sourced from PubChem (CID 11325532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).