5-cyclopentyl-9-(trifluoromethoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline

C18H22F3NO2 — CID 78144869

IUPAC5-cyclopentyl-9-(trifluoromethoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESFC(F)(F)Oc1ccc2c(c1)C1OCCCC1C(C1CCCC1)N2
InChIInChI=1S/C18H22F3NO2/c19-18(20,21)24-12-7-8-15-14(10-12)17-13(6-3-9-23-17)16(22-15)11-4-1-2-5-11/h7-8,10-11,13,16-17,22H,1-6,9H2
InChIKeySSBXXMPAJWCARP-UHFFFAOYSA-N
MW341.37 g/mol
LogP5.04
Rot. Bonds2

About 5-cyclopentyl-9-(trifluoromethoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline

5-cyclopentyl-9-(trifluoromethoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (PubChem CID 78144869) has the molecular formula C18H22F3NO2 and a molecular weight of 341.37 g/mol. Its IUPAC name is 5-cyclopentyl-9-(trifluoromethoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.

Molecular Properties

Compound Name5-cyclopentyl-9-(trifluoromethoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
PubChem CID78144869
Molecular FormulaC18H22F3NO2
Molecular Weight341.37 g/mol
Exact Mass341.16
IUPAC Name5-cyclopentyl-9-(trifluoromethoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESFC(F)(F)Oc1ccc2c(c1)C1OCCCC1C(C1CCCC1)N2
InChIInChI=1S/C18H22F3NO2/c19-18(20,21)24-12-7-8-15-14(10-12)17-13(6-3-9-23-17)16(22-15)11-4-1-2-5-11/h7-8,10-11,13,16-17,22H,1-6,9H2
InChIKeySSBXXMPAJWCARP-UHFFFAOYSA-N
XLogP5.04
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.37
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopentyl-9-(trifluoromethoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The IUPAC name of 5-cyclopentyl-9-(trifluoromethoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (CID 78144869) is 5-cyclopentyl-9-(trifluoromethoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.
What is the SMILES notation for 5-cyclopentyl-9-(trifluoromethoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The canonical SMILES for 5-cyclopentyl-9-(trifluoromethoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is FC(F)(F)Oc1ccc2c(c1)C1OCCCC1C(C1CCCC1)N2.
What is the InChIKey of 5-cyclopentyl-9-(trifluoromethoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The InChIKey is SSBXXMPAJWCARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3NO2/c19-18(20,21)24-12-7-8-15-14(10-12)17-13(6-3-9-23-17)16(22-15)11-4-1-2-5-11/h7-8,10-11,13,16-17,22H,1-6,9H2.
What are the key properties of 5-cyclopentyl-9-(trifluoromethoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
5-cyclopentyl-9-(trifluoromethoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline has a molecular weight of 341.37 g/mol, XLogP of 5.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopentyl-9-(trifluoromethoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is sourced from PubChem (CID 78144869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).