(2R)-2-[3-(1,1,2,2-tetrafluoroethoxy)cyclohexa-2,4-dien-1-yl]-5-[3-(trifluoromethoxy)phenyl]-1-(3,3,3-trifluoropropyl)-3,4-dihydro-2H-quinoline

C27H23F10NO2 — CID 89321225

About (2R)-2-[3-(1,1,2,2-tetrafluoroethoxy)cyclohexa-2,4-dien-1-yl]-5-[3-(trifluoromethoxy)phenyl]-1-(3,3,3-trifluoropropyl)-3,4-dihydro-2H-quinoline

(2R)-2-[3-(1,1,2,2-tetrafluoroethoxy)cyclohexa-2,4-dien-1-yl]-5-[3-(trifluoromethoxy)phenyl]-1-(3,3,3-trifluoropropyl)-3,4-dihydro-2H-quinoline (PubChem CID 89321225) has the molecular formula C27H23F10NO2 and a molecular weight of 583.47 g/mol. Its IUPAC name is (2R)-2-[3-(1,1,2,2-tetrafluoroethoxy)cyclohexa-2,4-dien-1-yl]-5-[3-(trifluoromethoxy)phenyl]-1-(3,3,3-trifluoropropyl)-3,4-dihydro-2H-quinoline.

Molecular Properties

• Compound Name: (2R)-2-[3-(1,1,2,2-tetrafluoroethoxy)cyclohexa-2,4-dien-1-yl]-5-[3-(trifluoromethoxy)phenyl]-1-(3,3,3-trifluoropropyl)-3,4-dihydro-2H-quinoline
• PubChem CID: 89321225
• Molecular Formula: C27H23F10NO2
• Molecular Weight: 583.47 g/mol
• Exact Mass: 583.16
• IUPAC Name: (2R)-2-[3-(1,1,2,2-tetrafluoroethoxy)cyclohexa-2,4-dien-1-yl]-5-[3-(trifluoromethoxy)phenyl]-1-(3,3,3-trifluoropropyl)-3,4-dihydro-2H-quinoline
• SMILES: FC(F)C(F)(F)OC1=CC([C@H]2CCc3c(-c4cccc(OC(F)(F)F)c4)cccc3N2CCC(F)(F)F)CC=C1
• InChI: InChI=1S/C27H23F10NO2/c28-24(29)26(33,34)39-18-6-2-5-17(15-18)22-11-10-21-20(16-4-1-7-19(14-16)40-27(35,36)37)8-3-9-23(21)38(22)13-12-25(30,31)32/h1-4,6-9,14-15,17,22,24H,5,10-13H2/t17?,22-/m1/s1
• InChIKey: CCUSKQLNBSQKRX-IVAFLUGOSA-N
• XLogP: 8.66
• TPSA: 21.70 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.47
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	0
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 (2R)-2-[3-(1,1,2,2-tetrafluoroethoxy)cyclohexa-2,4-dien-1-yl]-5-[3-(trifluoromethoxy)phenyl]-1-(3,3,3-trifluoropropyl)-3,4-dihydro-2H-quinoline?

The IUPAC name of (2R)-2-[3-(1,1,2,2-tetrafluoroethoxy)cyclohexa-2,4-dien-1-yl]-5-[3-(trifluoromethoxy)phenyl]-1-(3,3,3-trifluoropropyl)-3,4-dihydro-2H-quinoline (CID 89321225) is (2R)-2-[3-(1,1,2,2-tetrafluoroethoxy)cyclohexa-2,4-dien-1-yl]-5-[3-(trifluoromethoxy)phenyl]-1-(3,3,3-trifluoropropyl)-3,4-dihydro-2H-quinoline.

What is the SMILES notation for (2R)-2-[3-(1,1,2,2-tetrafluoroethoxy)cyclohexa-2,4-dien-1-yl]-5-[3-(trifluoromethoxy)phenyl]-1-(3,3,3-trifluoropropyl)-3,4-dihydro-2H-quinoline?

The canonical SMILES for (2R)-2-[3-(1,1,2,2-tetrafluoroethoxy)cyclohexa-2,4-dien-1-yl]-5-[3-(trifluoromethoxy)phenyl]-1-(3,3,3-trifluoropropyl)-3,4-dihydro-2H-quinoline is FC(F)C(F)(F)OC1=CC([C@H]2CCc3c(-c4cccc(OC(F)(F)F)c4)cccc3N2CCC(F)(F)F)CC=C1.

What is the InChIKey of (2R)-2-[3-(1,1,2,2-tetrafluoroethoxy)cyclohexa-2,4-dien-1-yl]-5-[3-(trifluoromethoxy)phenyl]-1-(3,3,3-trifluoropropyl)-3,4-dihydro-2H-quinoline?

The InChIKey is CCUSKQLNBSQKRX-IVAFLUGOSA-N. The full InChI is InChI=1S/C27H23F10NO2/c28-24(29)26(33,34)39-18-6-2-5-17(15-18)22-11-10-21-20(16-4-1-7-19(14-16)40-27(35,36)37)8-3-9-23(21)38(22)13-12-25(30,31)32/h1-4,6-9,14-15,17,22,24H,5,10-13H2/t17?,22-/m1/s1.

What are the key properties of (2R)-2-[3-(1,1,2,2-tetrafluoroethoxy)cyclohexa-2,4-dien-1-yl]-5-[3-(trifluoromethoxy)phenyl]-1-(3,3,3-trifluoropropyl)-3,4-dihydro-2H-quinoline?

(2R)-2-[3-(1,1,2,2-tetrafluoroethoxy)cyclohexa-2,4-dien-1-yl]-5-[3-(trifluoromethoxy)phenyl]-1-(3,3,3-trifluoropropyl)-3,4-dihydro-2H-quinoline has a molecular weight of 583.47 g/mol, XLogP of 8.66, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[3-(1,1,2,2-tetrafluoroethoxy)cyclohexa-2,4-dien-1-yl]-5-[3-(trifluoromethoxy)phenyl]-1-(3,3,3-trifluoropropyl)-3,4-dihydro-2H-quinoline is sourced from PubChem (CID 89321225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).