1,1,1-trifluoro-3-[N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)anilino]propan-2-ol

C28H26F7NO3 — CID 10120284

About 1,1,1-trifluoro-3-[N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)anilino]propan-2-ol

1,1,1-trifluoro-3-[N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)anilino]propan-2-ol (PubChem CID 10120284) has the molecular formula C28H26F7NO3 and a molecular weight of 557.51 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)anilino]propan-2-ol.

Molecular Properties

• Compound Name: 1,1,1-trifluoro-3-[N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)anilino]propan-2-ol
• PubChem CID: 10120284
• Molecular Formula: C28H26F7NO3
• Molecular Weight: 557.51 g/mol
• Exact Mass: 557.18
• IUPAC Name: 1,1,1-trifluoro-3-[N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)anilino]propan-2-ol
• SMILES: OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2ccc3c(c2)CCCC3)c1)C(F)(F)F
• InChI: InChI=1S/C28H26F7NO3/c29-26(30)28(34,35)39-24-10-3-5-18(13-24)16-36(17-25(37)27(31,32)33)21-8-4-9-22(15-21)38-23-12-11-19-6-1-2-7-20(19)14-23/h3-5,8-15,25-26,37H,1-2,6-7,16-17H2
• InChIKey: PAYVDVGQXAVUIO-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 41.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.51
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-[N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)anilino]propan-2-ol?

The IUPAC name of 1,1,1-trifluoro-3-[N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)anilino]propan-2-ol (CID 10120284) is 1,1,1-trifluoro-3-[N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)anilino]propan-2-ol.

What is the SMILES notation for 1,1,1-trifluoro-3-[N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)anilino]propan-2-ol?

The canonical SMILES for 1,1,1-trifluoro-3-[N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)anilino]propan-2-ol is OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2ccc3c(c2)CCCC3)c1)C(F)(F)F.

What is the InChIKey of 1,1,1-trifluoro-3-[N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)anilino]propan-2-ol?

The InChIKey is PAYVDVGQXAVUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F7NO3/c29-26(30)28(34,35)39-24-10-3-5-18(13-24)16-36(17-25(37)27(31,32)33)21-8-4-9-22(15-21)38-23-12-11-19-6-1-2-7-20(19)14-23/h3-5,8-15,25-26,37H,1-2,6-7,16-17H2.

What are the key properties of 1,1,1-trifluoro-3-[N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)anilino]propan-2-ol?

1,1,1-trifluoro-3-[N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)anilino]propan-2-ol has a molecular weight of 557.51 g/mol, XLogP of 7.52, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1-trifluoro-3-[N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)anilino]propan-2-ol is sourced from PubChem (CID 10120284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).