1,1,1-trifluoro-3-[3-[(6-methyl-3-pyridinyl)oxy]-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol

C24H21F7N2O3 — CID 24888199

About 1,1,1-trifluoro-3-[3-[(6-methyl-3-pyridinyl)oxy]-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol

1,1,1-trifluoro-3-[3-[(6-methyl-3-pyridinyl)oxy]-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol (PubChem CID 24888199) has the molecular formula C24H21F7N2O3 and a molecular weight of 518.43 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[3-[(6-methyl-3-pyridinyl)oxy]-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol.

Molecular Properties

• Compound Name: 1,1,1-trifluoro-3-[3-[(6-methyl-3-pyridinyl)oxy]-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol
• PubChem CID: 24888199
• Molecular Formula: C24H21F7N2O3
• Molecular Weight: 518.43 g/mol
• Exact Mass: 518.14
• IUPAC Name: 1,1,1-trifluoro-3-[3-[(6-methyl-3-pyridinyl)oxy]-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol
• SMILES: Cc1ccc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)CC(O)C(F)(F)F)c2)cn1
• InChI: InChI=1S/C24H21F7N2O3/c1-15-8-9-20(12-32-15)35-18-6-3-5-17(11-18)33(14-21(34)23(27,28)29)13-16-4-2-7-19(10-16)36-24(30,31)22(25)26/h2-12,21-22,34H,13-14H2,1H3
• InChIKey: ZCSSXIWCTRFUEH-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 54.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.43
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[(6-methyl-3-pyridinyl)oxy]-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol?

The IUPAC name of 1,1,1-trifluoro-3-[3-[(6-methyl-3-pyridinyl)oxy]-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol (CID 24888199) is 1,1,1-trifluoro-3-[3-[(6-methyl-3-pyridinyl)oxy]-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol.

What is the SMILES notation for 1,1,1-trifluoro-3-[3-[(6-methyl-3-pyridinyl)oxy]-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol?

The canonical SMILES for 1,1,1-trifluoro-3-[3-[(6-methyl-3-pyridinyl)oxy]-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol is Cc1ccc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)CC(O)C(F)(F)F)c2)cn1.

What is the InChIKey of 1,1,1-trifluoro-3-[3-[(6-methyl-3-pyridinyl)oxy]-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol?

The InChIKey is ZCSSXIWCTRFUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F7N2O3/c1-15-8-9-20(12-32-15)35-18-6-3-5-17(11-18)33(14-21(34)23(27,28)29)13-16-4-2-7-19(10-16)36-24(30,31)22(25)26/h2-12,21-22,34H,13-14H2,1H3.

What are the key properties of 1,1,1-trifluoro-3-[3-[(6-methyl-3-pyridinyl)oxy]-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol?

1,1,1-trifluoro-3-[3-[(6-methyl-3-pyridinyl)oxy]-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol has a molecular weight of 518.43 g/mol, XLogP of 6.35, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1-trifluoro-3-[3-[(6-methyl-3-pyridinyl)oxy]-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol is sourced from PubChem (CID 24888199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).