1,1,1-trifluoro-3-[[[3-(4-fluorophenoxy)phenyl]-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]propan-2-ol

C24H19F8NO3 — CID 18507176

About 1,1,1-trifluoro-3-[[[3-(4-fluorophenoxy)phenyl]-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]propan-2-ol

1,1,1-trifluoro-3-[[[3-(4-fluorophenoxy)phenyl]-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]propan-2-ol (PubChem CID 18507176) has the molecular formula C24H19F8NO3 and a molecular weight of 521.40 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[[[3-(4-fluorophenoxy)phenyl]-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]propan-2-ol.

Molecular Properties

• Compound Name: 1,1,1-trifluoro-3-[[[3-(4-fluorophenoxy)phenyl]-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]propan-2-ol
• PubChem CID: 18507176
• Molecular Formula: C24H19F8NO3
• Molecular Weight: 521.40 g/mol
• Exact Mass: 521.12
• IUPAC Name: 1,1,1-trifluoro-3-[[[3-(4-fluorophenoxy)phenyl]-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]propan-2-ol
• SMILES: OC(CNC(c1cccc(Oc2ccc(F)cc2)c1)c1cccc(OC(F)(F)C(F)F)c1)C(F)(F)F
• InChI: InChI=1S/C24H19F8NO3/c25-16-7-9-17(10-8-16)35-18-5-1-3-14(11-18)21(33-13-20(34)23(28,29)30)15-4-2-6-19(12-15)36-24(31,32)22(26)27/h1-12,20-22,33-34H,13H2
• InChIKey: BZMXMAJWSPSTJS-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 50.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.40
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	2
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-[[[3-(4-fluorophenoxy)phenyl]-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]propan-2-ol?

The IUPAC name of 1,1,1-trifluoro-3-[[[3-(4-fluorophenoxy)phenyl]-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]propan-2-ol (CID 18507176) is 1,1,1-trifluoro-3-[[[3-(4-fluorophenoxy)phenyl]-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]propan-2-ol.

What is the SMILES notation for 1,1,1-trifluoro-3-[[[3-(4-fluorophenoxy)phenyl]-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]propan-2-ol?

The canonical SMILES for 1,1,1-trifluoro-3-[[[3-(4-fluorophenoxy)phenyl]-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]propan-2-ol is OC(CNC(c1cccc(Oc2ccc(F)cc2)c1)c1cccc(OC(F)(F)C(F)F)c1)C(F)(F)F.

What is the InChIKey of 1,1,1-trifluoro-3-[[[3-(4-fluorophenoxy)phenyl]-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]propan-2-ol?

The InChIKey is BZMXMAJWSPSTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F8NO3/c25-16-7-9-17(10-8-16)35-18-5-1-3-14(11-18)21(33-13-20(34)23(28,29)30)15-4-2-6-19(12-15)36-24(31,32)22(26)27/h1-12,20-22,33-34H,13H2.

What are the key properties of 1,1,1-trifluoro-3-[[[3-(4-fluorophenoxy)phenyl]-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]propan-2-ol?

1,1,1-trifluoro-3-[[[3-(4-fluorophenoxy)phenyl]-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]propan-2-ol has a molecular weight of 521.40 g/mol, XLogP of 6.46, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1-trifluoro-3-[[[3-(4-fluorophenoxy)phenyl]-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]propan-2-ol is sourced from PubChem (CID 18507176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).