1-[2,5-bis[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-2-bromoethanone;ethane

C27H24BrF6NO3 — CID 143710657

About 1-[2,5-bis[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-2-bromoethanone;ethane

1-[2,5-bis[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-2-bromoethanone;ethane (PubChem CID 143710657) has the molecular formula C27H24BrF6NO3 and a molecular weight of 604.39 g/mol. Its IUPAC name is 1-[2,5-bis[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-2-bromoethanone;ethane.

Molecular Properties

• Compound Name: 1-[2,5-bis[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-2-bromoethanone;ethane
• PubChem CID: 143710657
• Molecular Formula: C27H24BrF6NO3
• Molecular Weight: 604.39 g/mol
• Exact Mass: 603.08
• IUPAC Name: 1-[2,5-bis[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-2-bromoethanone;ethane
• SMILES: CC.O=C(CBr)N1c2cccc(-c3cccc(OC(F)(F)F)c3)c2CCC1c1cccc(OC(F)(F)F)c1
• InChI: InChI=1S/C25H18BrF6NO3.C2H6/c26-14-23(34)33-21(16-5-2-7-18(13-16)36-25(30,31)32)11-10-20-19(8-3-9-22(20)33)15-4-1-6-17(12-15)35-24(27,28)29;1-2/h1-9,12-13,21H,10-11,14H2;1-2H3
• InChIKey: IBXHRNOXDJUOFD-UHFFFAOYSA-N
• XLogP: 8.59
• TPSA: 38.77 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.39
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2,5-bis[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-2-bromoethanone;ethane?

The IUPAC name of 1-[2,5-bis[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-2-bromoethanone;ethane (CID 143710657) is 1-[2,5-bis[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-2-bromoethanone;ethane.

What is the SMILES notation for 1-[2,5-bis[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-2-bromoethanone;ethane?

The canonical SMILES for 1-[2,5-bis[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-2-bromoethanone;ethane is CC.O=C(CBr)N1c2cccc(-c3cccc(OC(F)(F)F)c3)c2CCC1c1cccc(OC(F)(F)F)c1.

What is the InChIKey of 1-[2,5-bis[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-2-bromoethanone;ethane?

The InChIKey is IBXHRNOXDJUOFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18BrF6NO3.C2H6/c26-14-23(34)33-21(16-5-2-7-18(13-16)36-25(30,31)32)11-10-20-19(8-3-9-22(20)33)15-4-1-6-17(12-15)35-24(27,28)29;1-2/h1-9,12-13,21H,10-11,14H2;1-2H3.

What are the key properties of 1-[2,5-bis[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-2-bromoethanone;ethane?

1-[2,5-bis[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-2-bromoethanone;ethane has a molecular weight of 604.39 g/mol, XLogP of 8.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,5-bis[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-2-bromoethanone;ethane is sourced from PubChem (CID 143710657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).