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

C19H17F4NO2 — CID 58956780

IUPAC5-[(4aS,5R,10bS)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-2-fluorophenol
SMILESOc1cc([C@@H]2Nc3ccc(C(F)(F)F)cc3[C@H]3OCCC[C@H]32)ccc1F
InChIInChI=1S/C19H17F4NO2/c20-14-5-3-10(8-16(14)25)17-12-2-1-7-26-18(12)13-9-11(19(21,22)23)4-6-15(13)24-17/h3-6,8-9,12,17-18,24-25H,1-2,7H2/t12-,17-,18-/m0/s1
InChIKeyCPGGOFFDGHTACI-IGNZVWTISA-N
MW367.34 g/mol
LogP5.18
Rot. Bonds1

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

5-[(4aS,5R,10bS)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-2-fluorophenol (PubChem CID 58956780) has the molecular formula C19H17F4NO2 and a molecular weight of 367.34 g/mol. Its IUPAC name is 5-[(4aS,5R,10bS)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-2-fluorophenol.

Molecular Properties

Compound Name5-[(4aS,5R,10bS)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-2-fluorophenol
PubChem CID58956780
Molecular FormulaC19H17F4NO2
Molecular Weight367.34 g/mol
Exact Mass367.12
IUPAC Name5-[(4aS,5R,10bS)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-2-fluorophenol
SMILESOc1cc([C@@H]2Nc3ccc(C(F)(F)F)cc3[C@H]3OCCC[C@H]32)ccc1F
InChIInChI=1S/C19H17F4NO2/c20-14-5-3-10(8-16(14)25)17-12-2-1-7-26-18(12)13-9-11(19(21,22)23)4-6-15(13)24-17/h3-6,8-9,12,17-18,24-25H,1-2,7H2/t12-,17-,18-/m0/s1
InChIKeyCPGGOFFDGHTACI-IGNZVWTISA-N
XLogP5.18
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.34
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(4aS,5R,10bS)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-2-fluorophenol?
The IUPAC name of 5-[(4aS,5R,10bS)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-2-fluorophenol (CID 58956780) is 5-[(4aS,5R,10bS)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-2-fluorophenol.
What is the SMILES notation for 5-[(4aS,5R,10bS)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-2-fluorophenol?
The canonical SMILES for 5-[(4aS,5R,10bS)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-2-fluorophenol is Oc1cc([C@@H]2Nc3ccc(C(F)(F)F)cc3[C@H]3OCCC[C@H]32)ccc1F.
What is the InChIKey of 5-[(4aS,5R,10bS)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-2-fluorophenol?
The InChIKey is CPGGOFFDGHTACI-IGNZVWTISA-N. The full InChI is InChI=1S/C19H17F4NO2/c20-14-5-3-10(8-16(14)25)17-12-2-1-7-26-18(12)13-9-11(19(21,22)23)4-6-15(13)24-17/h3-6,8-9,12,17-18,24-25H,1-2,7H2/t12-,17-,18-/m0/s1.
What are the key properties of 5-[(4aS,5R,10bS)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-2-fluorophenol?
5-[(4aS,5R,10bS)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-2-fluorophenol has a molecular weight of 367.34 g/mol, XLogP of 5.18, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4aS,5R,10bS)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-2-fluorophenol is sourced from PubChem (CID 58956780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).