1,1,1-trifluoro-3-[5-[3-(trifluoromethoxy)phenyl]-2-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol

C26H20F9NO2 — CID 24774927

About 1,1,1-trifluoro-3-[5-[3-(trifluoromethoxy)phenyl]-2-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol

1,1,1-trifluoro-3-[5-[3-(trifluoromethoxy)phenyl]-2-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol (PubChem CID 24774927) has the molecular formula C26H20F9NO2 and a molecular weight of 549.43 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[5-[3-(trifluoromethoxy)phenyl]-2-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol.

Molecular Properties

• Compound Name: 1,1,1-trifluoro-3-[5-[3-(trifluoromethoxy)phenyl]-2-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol
• PubChem CID: 24774927
• Molecular Formula: C26H20F9NO2
• Molecular Weight: 549.43 g/mol
• Exact Mass: 549.14
• IUPAC Name: 1,1,1-trifluoro-3-[5-[3-(trifluoromethoxy)phenyl]-2-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol
• SMILES: OC(CN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2CCC1c1cccc(C(F)(F)F)c1)C(F)(F)F
• InChI: InChI=1S/C26H20F9NO2/c27-24(28,29)17-6-1-5-16(12-17)21-11-10-20-19(15-4-2-7-18(13-15)38-26(33,34)35)8-3-9-22(20)36(21)14-23(37)25(30,31)32/h1-9,12-13,21,23,37H,10-11,14H2
• InChIKey: ITRIRTYXQMAUEA-UHFFFAOYSA-N
• XLogP: 7.69
• TPSA: 32.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.43
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-[5-[3-(trifluoromethoxy)phenyl]-2-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol?

The IUPAC name of 1,1,1-trifluoro-3-[5-[3-(trifluoromethoxy)phenyl]-2-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol (CID 24774927) is 1,1,1-trifluoro-3-[5-[3-(trifluoromethoxy)phenyl]-2-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol.

What is the SMILES notation for 1,1,1-trifluoro-3-[5-[3-(trifluoromethoxy)phenyl]-2-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol?

The canonical SMILES for 1,1,1-trifluoro-3-[5-[3-(trifluoromethoxy)phenyl]-2-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol is OC(CN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2CCC1c1cccc(C(F)(F)F)c1)C(F)(F)F.

What is the InChIKey of 1,1,1-trifluoro-3-[5-[3-(trifluoromethoxy)phenyl]-2-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol?

The InChIKey is ITRIRTYXQMAUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F9NO2/c27-24(28,29)17-6-1-5-16(12-17)21-11-10-20-19(15-4-2-7-18(13-15)38-26(33,34)35)8-3-9-22(20)36(21)14-23(37)25(30,31)32/h1-9,12-13,21,23,37H,10-11,14H2.

What are the key properties of 1,1,1-trifluoro-3-[5-[3-(trifluoromethoxy)phenyl]-2-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol?

1,1,1-trifluoro-3-[5-[3-(trifluoromethoxy)phenyl]-2-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol has a molecular weight of 549.43 g/mol, XLogP of 7.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1-trifluoro-3-[5-[3-(trifluoromethoxy)phenyl]-2-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol is sourced from PubChem (CID 24774927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).