(2R)-1,1,1-trifluoro-3-[3-[2-(furan-2-yl)phenoxy]-N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]anilino]propan-2-ol

C28H21F8NO3 — CID 10303445

About (2R)-1,1,1-trifluoro-3-[3-[2-(furan-2-yl)phenoxy]-N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]anilino]propan-2-ol

(2R)-1,1,1-trifluoro-3-[3-[2-(furan-2-yl)phenoxy]-N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]anilino]propan-2-ol (PubChem CID 10303445) has the molecular formula C28H21F8NO3 and a molecular weight of 571.46 g/mol. Its IUPAC name is (2R)-1,1,1-trifluoro-3-[3-[2-(furan-2-yl)phenoxy]-N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]anilino]propan-2-ol.

Molecular Properties

• Compound Name: (2R)-1,1,1-trifluoro-3-[3-[2-(furan-2-yl)phenoxy]-N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]anilino]propan-2-ol
• PubChem CID: 10303445
• Molecular Formula: C28H21F8NO3
• Molecular Weight: 571.46 g/mol
• Exact Mass: 571.14
• IUPAC Name: (2R)-1,1,1-trifluoro-3-[3-[2-(furan-2-yl)phenoxy]-N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]anilino]propan-2-ol
• SMILES: O[C@H](CN(Cc1cccc(C(F)(F)C(F)(F)F)c1)c1cccc(Oc2ccccc2-c2ccco2)c1)C(F)(F)F
• InChI: InChI=1S/C28H21F8NO3/c29-26(30,28(34,35)36)19-7-3-6-18(14-19)16-37(17-25(38)27(31,32)33)20-8-4-9-21(15-20)40-24-11-2-1-10-22(24)23-12-5-13-39-23/h1-15,25,38H,16-17H2/t25-/m1/s1
• InChIKey: AJSUNFJDAWAKQZ-RUZDIDTESA-N
• XLogP: 8.32
• TPSA: 45.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.46
LogP ≤ 5	8.32
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 (2R)-1,1,1-trifluoro-3-[3-[2-(furan-2-yl)phenoxy]-N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]anilino]propan-2-ol?

The IUPAC name of (2R)-1,1,1-trifluoro-3-[3-[2-(furan-2-yl)phenoxy]-N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]anilino]propan-2-ol (CID 10303445) is (2R)-1,1,1-trifluoro-3-[3-[2-(furan-2-yl)phenoxy]-N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]anilino]propan-2-ol.

What is the SMILES notation for (2R)-1,1,1-trifluoro-3-[3-[2-(furan-2-yl)phenoxy]-N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]anilino]propan-2-ol?

The canonical SMILES for (2R)-1,1,1-trifluoro-3-[3-[2-(furan-2-yl)phenoxy]-N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]anilino]propan-2-ol is O[C@H](CN(Cc1cccc(C(F)(F)C(F)(F)F)c1)c1cccc(Oc2ccccc2-c2ccco2)c1)C(F)(F)F.

What is the InChIKey of (2R)-1,1,1-trifluoro-3-[3-[2-(furan-2-yl)phenoxy]-N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]anilino]propan-2-ol?

The InChIKey is AJSUNFJDAWAKQZ-RUZDIDTESA-N. The full InChI is InChI=1S/C28H21F8NO3/c29-26(30,28(34,35)36)19-7-3-6-18(14-19)16-37(17-25(38)27(31,32)33)20-8-4-9-21(15-20)40-24-11-2-1-10-22(24)23-12-5-13-39-23/h1-15,25,38H,16-17H2/t25-/m1/s1.

What are the key properties of (2R)-1,1,1-trifluoro-3-[3-[2-(furan-2-yl)phenoxy]-N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]anilino]propan-2-ol?

(2R)-1,1,1-trifluoro-3-[3-[2-(furan-2-yl)phenoxy]-N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]anilino]propan-2-ol has a molecular weight of 571.46 g/mol, XLogP of 8.32, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1,1,1-trifluoro-3-[3-[2-(furan-2-yl)phenoxy]-N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]anilino]propan-2-ol is sourced from PubChem (CID 10303445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).