2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-thiophen-2-yl-1,2,3,4-tetrahydroquinoline

C21H17F4NOS — CID 59009816

About 2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-thiophen-2-yl-1,2,3,4-tetrahydroquinoline

2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-thiophen-2-yl-1,2,3,4-tetrahydroquinoline (PubChem CID 59009816) has the molecular formula C21H17F4NOS and a molecular weight of 407.43 g/mol. Its IUPAC name is 2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-thiophen-2-yl-1,2,3,4-tetrahydroquinoline.

Molecular Properties

• Compound Name: 2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-thiophen-2-yl-1,2,3,4-tetrahydroquinoline
• PubChem CID: 59009816
• Molecular Formula: C21H17F4NOS
• Molecular Weight: 407.43 g/mol
• Exact Mass: 407.10
• IUPAC Name: 2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-thiophen-2-yl-1,2,3,4-tetrahydroquinoline
• SMILES: FC(F)C(F)(F)Oc1cccc(C2CCc3c(cccc3-c3cccs3)N2)c1
• InChI: InChI=1S/C21H17F4NOS/c22-20(23)21(24,25)27-14-5-1-4-13(12-14)17-10-9-15-16(19-8-3-11-28-19)6-2-7-18(15)26-17/h1-8,11-12,17,20,26H,9-10H2
• InChIKey: LGQAFRJMEQZIEG-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 21.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.43
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-thiophen-2-yl-1,2,3,4-tetrahydroquinoline?

The IUPAC name of 2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-thiophen-2-yl-1,2,3,4-tetrahydroquinoline (CID 59009816) is 2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-thiophen-2-yl-1,2,3,4-tetrahydroquinoline.

What is the SMILES notation for 2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-thiophen-2-yl-1,2,3,4-tetrahydroquinoline?

The canonical SMILES for 2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-thiophen-2-yl-1,2,3,4-tetrahydroquinoline is FC(F)C(F)(F)Oc1cccc(C2CCc3c(cccc3-c3cccs3)N2)c1.

What is the InChIKey of 2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-thiophen-2-yl-1,2,3,4-tetrahydroquinoline?

The InChIKey is LGQAFRJMEQZIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4NOS/c22-20(23)21(24,25)27-14-5-1-4-13(12-14)17-10-9-15-16(19-8-3-11-28-19)6-2-7-18(15)26-17/h1-8,11-12,17,20,26H,9-10H2.

What are the key properties of 2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-thiophen-2-yl-1,2,3,4-tetrahydroquinoline?

2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-thiophen-2-yl-1,2,3,4-tetrahydroquinoline has a molecular weight of 407.43 g/mol, XLogP of 6.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-thiophen-2-yl-1,2,3,4-tetrahydroquinoline is sourced from PubChem (CID 59009816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).