1,1,1-trifluoro-2-[3-phenoxy-N-[[3-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]methyl]anilino]propan-2-ol

C25H23F6NO4 — CID 21301192

About 1,1,1-trifluoro-2-[3-phenoxy-N-[[3-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]methyl]anilino]propan-2-ol

1,1,1-trifluoro-2-[3-phenoxy-N-[[3-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]methyl]anilino]propan-2-ol (PubChem CID 21301192) has the molecular formula C25H23F6NO4 and a molecular weight of 515.45 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-[3-phenoxy-N-[[3-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]methyl]anilino]propan-2-ol.

Molecular Properties

• Compound Name: 1,1,1-trifluoro-2-[3-phenoxy-N-[[3-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]methyl]anilino]propan-2-ol
• PubChem CID: 21301192
• Molecular Formula: C25H23F6NO4
• Molecular Weight: 515.45 g/mol
• Exact Mass: 515.15
• IUPAC Name: 1,1,1-trifluoro-2-[3-phenoxy-N-[[3-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]methyl]anilino]propan-2-ol
• SMILES: CC(O)(N(Cc1cccc(OCC(O)C(F)(F)F)c1)c1cccc(Oc2ccccc2)c1)C(F)(F)F
• InChI: InChI=1S/C25H23F6NO4/c1-23(34,25(29,30)31)32(18-8-6-12-21(14-18)36-19-9-3-2-4-10-19)15-17-7-5-11-20(13-17)35-16-22(33)24(26,27)28/h2-14,22,33-34H,15-16H2,1H3
• InChIKey: RFNKYKAWNLDDOT-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 62.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.45
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-[3-phenoxy-N-[[3-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]methyl]anilino]propan-2-ol?

The IUPAC name of 1,1,1-trifluoro-2-[3-phenoxy-N-[[3-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]methyl]anilino]propan-2-ol (CID 21301192) is 1,1,1-trifluoro-2-[3-phenoxy-N-[[3-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]methyl]anilino]propan-2-ol.

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

The canonical SMILES for 1,1,1-trifluoro-2-[3-phenoxy-N-[[3-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]methyl]anilino]propan-2-ol is CC(O)(N(Cc1cccc(OCC(O)C(F)(F)F)c1)c1cccc(Oc2ccccc2)c1)C(F)(F)F.

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

The InChIKey is RFNKYKAWNLDDOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F6NO4/c1-23(34,25(29,30)31)32(18-8-6-12-21(14-18)36-19-9-3-2-4-10-19)15-17-7-5-11-20(13-17)35-16-22(33)24(26,27)28/h2-14,22,33-34H,15-16H2,1H3.

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

1,1,1-trifluoro-2-[3-phenoxy-N-[[3-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]methyl]anilino]propan-2-ol has a molecular weight of 515.45 g/mol, XLogP of 6.06, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1-trifluoro-2-[3-phenoxy-N-[[3-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]methyl]anilino]propan-2-ol is sourced from PubChem (CID 21301192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).