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

C22H24F3NO — CID 58956783

IUPAC9-tert-butyl-5-(2,4,5-trifluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESCC(C)(C)c1ccc2c(c1)C1OCCCC1C(c1cc(F)c(F)cc1F)N2
InChIInChI=1S/C22H24F3NO/c1-22(2,3)12-6-7-19-15(9-12)21-13(5-4-8-27-21)20(26-19)14-10-17(24)18(25)11-16(14)23/h6-7,9-11,13,20-21,26H,4-5,8H2,1-3H3
InChIKeyPWVLKZYWTQCBFI-UHFFFAOYSA-N
MW375.43 g/mol
LogP6.04
Rot. Bonds1

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

9-tert-butyl-5-(2,4,5-trifluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (PubChem CID 58956783) has the molecular formula C22H24F3NO and a molecular weight of 375.43 g/mol. Its IUPAC name is 9-tert-butyl-5-(2,4,5-trifluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.

Molecular Properties

Compound Name9-tert-butyl-5-(2,4,5-trifluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
PubChem CID58956783
Molecular FormulaC22H24F3NO
Molecular Weight375.43 g/mol
Exact Mass375.18
IUPAC Name9-tert-butyl-5-(2,4,5-trifluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESCC(C)(C)c1ccc2c(c1)C1OCCCC1C(c1cc(F)c(F)cc1F)N2
InChIInChI=1S/C22H24F3NO/c1-22(2,3)12-6-7-19-15(9-12)21-13(5-4-8-27-21)20(26-19)14-10-17(24)18(25)11-16(14)23/h6-7,9-11,13,20-21,26H,4-5,8H2,1-3H3
InChIKeyPWVLKZYWTQCBFI-UHFFFAOYSA-N
XLogP6.04
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.43
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-tert-butyl-5-(2,4,5-trifluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The IUPAC name of 9-tert-butyl-5-(2,4,5-trifluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (CID 58956783) is 9-tert-butyl-5-(2,4,5-trifluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.
What is the SMILES notation for 9-tert-butyl-5-(2,4,5-trifluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The canonical SMILES for 9-tert-butyl-5-(2,4,5-trifluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is CC(C)(C)c1ccc2c(c1)C1OCCCC1C(c1cc(F)c(F)cc1F)N2.
What is the InChIKey of 9-tert-butyl-5-(2,4,5-trifluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The InChIKey is PWVLKZYWTQCBFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3NO/c1-22(2,3)12-6-7-19-15(9-12)21-13(5-4-8-27-21)20(26-19)14-10-17(24)18(25)11-16(14)23/h6-7,9-11,13,20-21,26H,4-5,8H2,1-3H3.
What are the key properties of 9-tert-butyl-5-(2,4,5-trifluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
9-tert-butyl-5-(2,4,5-trifluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline has a molecular weight of 375.43 g/mol, XLogP of 6.04, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-tert-butyl-5-(2,4,5-trifluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is sourced from PubChem (CID 58956783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).