9-tert-butyl-5-(2-chloro-6-fluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-tert-butyl-5-(2,5-difluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-tert-butyl-5-(3,5-difluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-tert-butyl-5-(2,4,5-trifluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline

C84H91ClF8N4O8 — CID 158129368

About 9-tert-butyl-5-(2-chloro-6-fluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-tert-butyl-5-(2,5-difluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-tert-butyl-5-(3,5-difluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-tert-butyl-5-(2,4,5-trifluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline

9-tert-butyl-5-(2-chloro-6-fluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-tert-butyl-5-(2,5-difluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-tert-butyl-5-(3,5-difluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-tert-butyl-5-(2,4,5-trifluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline (PubChem CID 158129368) has the molecular formula C84H91ClF8N4O8 and a molecular weight of 1472.11 g/mol. Its IUPAC name is 9-tert-butyl-5-(2-chloro-6-fluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-tert-butyl-5-(2,5-difluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-tert-butyl-5-(3,5-difluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-tert-butyl-5-(2,4,5-trifluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline.

Molecular Properties

• Compound Name: 9-tert-butyl-5-(2-chloro-6-fluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-tert-butyl-5-(2,5-difluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-tert-butyl-5-(3,5-difluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-tert-butyl-5-(2,4,5-trifluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline
• PubChem CID: 158129368
• Molecular Formula: C84H91ClF8N4O8
• Molecular Weight: 1472.11 g/mol
• Exact Mass: 1470.64
• IUPAC Name: 9-tert-butyl-5-(2-chloro-6-fluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-tert-butyl-5-(2,5-difluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-tert-butyl-5-(3,5-difluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-tert-butyl-5-(2,4,5-trifluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline
• SMILES: CC(C)(C)c1ccc2c(c1)C1OCCOC1C(c1c(F)cccc1Cl)N2.CC(C)(C)c1ccc2c(c1)C1OCCOC1C(c1cc(F)c(F)cc1F)N2.CC(C)(C)c1ccc2c(c1)C1OCCOC1C(c1cc(F)cc(F)c1)N2.CC(C)(C)c1ccc2c(c1)C1OCCOC1C(c1cc(F)ccc1F)N2
• InChI: InChI=1S/C21H23ClFNO2.C21H22F3NO2.2C21H23F2NO2/c1-21(2,3)12-7-8-16-13(11-12)19-20(26-10-9-25-19)18(24-16)17-14(22)5-4-6-15(17)23;1-21(2,3)11-4-5-17-13(8-11)19-20(27-7-6-26-19)18(25-17)12-9-15(23)16(24)10-14(12)22;1-21(2,3)12-4-7-17-15(10-12)19-20(26-9-8-25-19)18(24-17)14-11-13(22)5-6-16(14)23;1-21(2,3)13-4-5-17-16(10-13)19-20(26-7-6-25-19)18(24-17)12-8-14(22)11-15(23)9-12/h4-8,11,18-20,24H,9-10H2,1-3H3;4-5,8-10,18-20,25H,6-7H2,1-3H3;4-7,10-11,18-20,24H,8-9H2,1-3H3;4-5,8-11,18-20,24H,6-7H2,1-3H3
• InChIKey: FSOSOFPROLBYDQ-UHFFFAOYSA-N
• XLogP: 20.20
• TPSA: 121.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1472.11
LogP ≤ 5	20.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-tert-butyl-5-(2-chloro-6-fluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-tert-butyl-5-(2,5-difluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-tert-butyl-5-(3,5-difluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-tert-butyl-5-(2,4,5-trifluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline?

The IUPAC name of 9-tert-butyl-5-(2-chloro-6-fluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-tert-butyl-5-(2,5-difluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-tert-butyl-5-(3,5-difluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-tert-butyl-5-(2,4,5-trifluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline (CID 158129368) is 9-tert-butyl-5-(2-chloro-6-fluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-tert-butyl-5-(2,5-difluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-tert-butyl-5-(3,5-difluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-tert-butyl-5-(2,4,5-trifluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline.

What is the SMILES notation for 9-tert-butyl-5-(2-chloro-6-fluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-tert-butyl-5-(2,5-difluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-tert-butyl-5-(3,5-difluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-tert-butyl-5-(2,4,5-trifluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline?

The canonical SMILES for 9-tert-butyl-5-(2-chloro-6-fluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-tert-butyl-5-(2,5-difluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-tert-butyl-5-(3,5-difluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-tert-butyl-5-(2,4,5-trifluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline is CC(C)(C)c1ccc2c(c1)C1OCCOC1C(c1c(F)cccc1Cl)N2.CC(C)(C)c1ccc2c(c1)C1OCCOC1C(c1cc(F)c(F)cc1F)N2.CC(C)(C)c1ccc2c(c1)C1OCCOC1C(c1cc(F)cc(F)c1)N2.CC(C)(C)c1ccc2c(c1)C1OCCOC1C(c1cc(F)ccc1F)N2.

What is the InChIKey of 9-tert-butyl-5-(2-chloro-6-fluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-tert-butyl-5-(2,5-difluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-tert-butyl-5-(3,5-difluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-tert-butyl-5-(2,4,5-trifluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline?

The InChIKey is FSOSOFPROLBYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFNO2.C21H22F3NO2.2C21H23F2NO2/c1-21(2,3)12-7-8-16-13(11-12)19-20(26-10-9-25-19)18(24-16)17-14(22)5-4-6-15(17)23;1-21(2,3)11-4-5-17-13(8-11)19-20(27-7-6-26-19)18(25-17)12-9-15(23)16(24)10-14(12)22;1-21(2,3)12-4-7-17-15(10-12)19-20(26-9-8-25-19)18(24-17)14-11-13(22)5-6-16(14)23;1-21(2,3)13-4-5-17-16(10-13)19-20(26-7-6-25-19)18(24-17)12-8-14(22)11-15(23)9-12/h4-8,11,18-20,24H,9-10H2,1-3H3;4-5,8-10,18-20,25H,6-7H2,1-3H3;4-7,10-11,18-20,24H,8-9H2,1-3H3;4-5,8-11,18-20,24H,6-7H2,1-3H3.

What are the key properties of 9-tert-butyl-5-(2-chloro-6-fluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-tert-butyl-5-(2,5-difluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-tert-butyl-5-(3,5-difluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-tert-butyl-5-(2,4,5-trifluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline?

9-tert-butyl-5-(2-chloro-6-fluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-tert-butyl-5-(2,5-difluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-tert-butyl-5-(3,5-difluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-tert-butyl-5-(2,4,5-trifluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline has a molecular weight of 1472.11 g/mol, XLogP of 20.20, 4 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 9-tert-butyl-5-(2-chloro-6-fluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-tert-butyl-5-(2,5-difluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-tert-butyl-5-(3,5-difluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-tert-butyl-5-(2,4,5-trifluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline is sourced from PubChem (CID 158129368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).