5,7,8-trifluoro-2,4-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,6-dimethoxyquinoline

C17H6F17NO2 — CID 162536667

About 5,7,8-trifluoro-2,4-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,6-dimethoxyquinoline

5,7,8-trifluoro-2,4-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,6-dimethoxyquinoline (PubChem CID 162536667) has the molecular formula C17H6F17NO2 and a molecular weight of 579.21 g/mol. Its IUPAC name is 5,7,8-trifluoro-2,4-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,6-dimethoxyquinoline.

Molecular Properties

• Compound Name: 5,7,8-trifluoro-2,4-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,6-dimethoxyquinoline
• PubChem CID: 162536667
• Molecular Formula: C17H6F17NO2
• Molecular Weight: 579.21 g/mol
• Exact Mass: 579.01
• IUPAC Name: 5,7,8-trifluoro-2,4-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,6-dimethoxyquinoline
• SMILES: COc1c(F)c(F)c2nc(C(F)(C(F)(F)F)C(F)(F)F)c(OC)c(C(F)(C(F)(F)F)C(F)(F)F)c2c1F
• InChI: InChI=1S/C17H6F17NO2/c1-36-9-4(12(21,14(23,24)25)15(26,27)28)3-5(18)10(37-2)7(20)6(19)8(3)35-11(9)13(22,16(29,30)31)17(32,33)34/h1-2H3
• InChIKey: XNPOWFPAMNDNMT-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 31.35 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.21
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,7,8-trifluoro-2,4-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,6-dimethoxyquinoline?

The IUPAC name of 5,7,8-trifluoro-2,4-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,6-dimethoxyquinoline (CID 162536667) is 5,7,8-trifluoro-2,4-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,6-dimethoxyquinoline.

What is the SMILES notation for 5,7,8-trifluoro-2,4-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,6-dimethoxyquinoline?

The canonical SMILES for 5,7,8-trifluoro-2,4-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,6-dimethoxyquinoline is COc1c(F)c(F)c2nc(C(F)(C(F)(F)F)C(F)(F)F)c(OC)c(C(F)(C(F)(F)F)C(F)(F)F)c2c1F.

What is the InChIKey of 5,7,8-trifluoro-2,4-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,6-dimethoxyquinoline?

The InChIKey is XNPOWFPAMNDNMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H6F17NO2/c1-36-9-4(12(21,14(23,24)25)15(26,27)28)3-5(18)10(37-2)7(20)6(19)8(3)35-11(9)13(22,16(29,30)31)17(32,33)34/h1-2H3.

What are the key properties of 5,7,8-trifluoro-2,4-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,6-dimethoxyquinoline?

5,7,8-trifluoro-2,4-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,6-dimethoxyquinoline has a molecular weight of 579.21 g/mol, XLogP of 7.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5,7,8-trifluoro-2,4-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,6-dimethoxyquinoline is sourced from PubChem (CID 162536667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).