1,1,1-trifluoro-3-[N-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]-3-(2-phenylethoxy)anilino]propan-2-ol

C25H21F8NO2 — CID 10481755

About 1,1,1-trifluoro-3-[N-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]-3-(2-phenylethoxy)anilino]propan-2-ol

1,1,1-trifluoro-3-[N-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]-3-(2-phenylethoxy)anilino]propan-2-ol (PubChem CID 10481755) has the molecular formula C25H21F8NO2 and a molecular weight of 519.43 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[N-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]-3-(2-phenylethoxy)anilino]propan-2-ol.

Molecular Properties

• Compound Name: 1,1,1-trifluoro-3-[N-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]-3-(2-phenylethoxy)anilino]propan-2-ol
• PubChem CID: 10481755
• Molecular Formula: C25H21F8NO2
• Molecular Weight: 519.43 g/mol
• Exact Mass: 519.14
• IUPAC Name: 1,1,1-trifluoro-3-[N-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]-3-(2-phenylethoxy)anilino]propan-2-ol
• SMILES: OC(CN(c1cccc(OCCc2ccccc2)c1)c1cccc(C(F)(F)C(F)(F)F)c1)C(F)(F)F
• InChI: InChI=1S/C25H21F8NO2/c26-23(27,25(31,32)33)18-8-4-9-19(14-18)34(16-22(35)24(28,29)30)20-10-5-11-21(15-20)36-13-12-17-6-2-1-3-7-17/h1-11,14-15,22,35H,12-13,16H2
• InChIKey: CJGSKOQQNDEPFF-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 32.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.43
LogP ≤ 5	7.02
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 1,1,1-trifluoro-3-[N-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]-3-(2-phenylethoxy)anilino]propan-2-ol?

The IUPAC name of 1,1,1-trifluoro-3-[N-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]-3-(2-phenylethoxy)anilino]propan-2-ol (CID 10481755) is 1,1,1-trifluoro-3-[N-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]-3-(2-phenylethoxy)anilino]propan-2-ol.

What is the SMILES notation for 1,1,1-trifluoro-3-[N-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]-3-(2-phenylethoxy)anilino]propan-2-ol?

The canonical SMILES for 1,1,1-trifluoro-3-[N-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]-3-(2-phenylethoxy)anilino]propan-2-ol is OC(CN(c1cccc(OCCc2ccccc2)c1)c1cccc(C(F)(F)C(F)(F)F)c1)C(F)(F)F.

What is the InChIKey of 1,1,1-trifluoro-3-[N-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]-3-(2-phenylethoxy)anilino]propan-2-ol?

The InChIKey is CJGSKOQQNDEPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F8NO2/c26-23(27,25(31,32)33)18-8-4-9-19(14-18)34(16-22(35)24(28,29)30)20-10-5-11-21(15-20)36-13-12-17-6-2-1-3-7-17/h1-11,14-15,22,35H,12-13,16H2.

What are the key properties of 1,1,1-trifluoro-3-[N-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]-3-(2-phenylethoxy)anilino]propan-2-ol?

1,1,1-trifluoro-3-[N-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]-3-(2-phenylethoxy)anilino]propan-2-ol has a molecular weight of 519.43 g/mol, XLogP of 7.02, 9 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-[N-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]-3-(2-phenylethoxy)anilino]propan-2-ol is sourced from PubChem (CID 10481755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).