3-[3-(3,5-dimethylphenoxy)-N-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]anilino]-1,1,1-trifluoropropan-2-ol

C25H21F8NO2 — CID 10075327

About 3-[3-(3,5-dimethylphenoxy)-N-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]anilino]-1,1,1-trifluoropropan-2-ol

3-[3-(3,5-dimethylphenoxy)-N-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]anilino]-1,1,1-trifluoropropan-2-ol (PubChem CID 10075327) has the molecular formula C25H21F8NO2 and a molecular weight of 519.43 g/mol. Its IUPAC name is 3-[3-(3,5-dimethylphenoxy)-N-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]anilino]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

• Compound Name: 3-[3-(3,5-dimethylphenoxy)-N-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]anilino]-1,1,1-trifluoropropan-2-ol
• PubChem CID: 10075327
• Molecular Formula: C25H21F8NO2
• Molecular Weight: 519.43 g/mol
• Exact Mass: 519.14
• IUPAC Name: 3-[3-(3,5-dimethylphenoxy)-N-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]anilino]-1,1,1-trifluoropropan-2-ol
• SMILES: Cc1cc(C)cc(Oc2cccc(N(CC(O)C(F)(F)F)c3cccc(C(F)(F)C(F)(F)F)c3)c2)c1
• InChI: InChI=1S/C25H21F8NO2/c1-15-9-16(2)11-21(10-15)36-20-8-4-7-19(13-20)34(14-22(35)24(28,29)30)18-6-3-5-17(12-18)23(26,27)25(31,32)33/h3-13,22,35H,14H2,1-2H3
• InChIKey: RLUQMRGCHVHEBN-UHFFFAOYSA-N
• XLogP: 7.81
• TPSA: 32.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.43
LogP ≤ 5	7.81
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 3-[3-(3,5-dimethylphenoxy)-N-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]anilino]-1,1,1-trifluoropropan-2-ol?

The IUPAC name of 3-[3-(3,5-dimethylphenoxy)-N-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]anilino]-1,1,1-trifluoropropan-2-ol (CID 10075327) is 3-[3-(3,5-dimethylphenoxy)-N-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]anilino]-1,1,1-trifluoropropan-2-ol.

What is the SMILES notation for 3-[3-(3,5-dimethylphenoxy)-N-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]anilino]-1,1,1-trifluoropropan-2-ol?

The canonical SMILES for 3-[3-(3,5-dimethylphenoxy)-N-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]anilino]-1,1,1-trifluoropropan-2-ol is Cc1cc(C)cc(Oc2cccc(N(CC(O)C(F)(F)F)c3cccc(C(F)(F)C(F)(F)F)c3)c2)c1.

What is the InChIKey of 3-[3-(3,5-dimethylphenoxy)-N-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]anilino]-1,1,1-trifluoropropan-2-ol?

The InChIKey is RLUQMRGCHVHEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F8NO2/c1-15-9-16(2)11-21(10-15)36-20-8-4-7-19(13-20)34(14-22(35)24(28,29)30)18-6-3-5-17(12-18)23(26,27)25(31,32)33/h3-13,22,35H,14H2,1-2H3.

What are the key properties of 3-[3-(3,5-dimethylphenoxy)-N-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]anilino]-1,1,1-trifluoropropan-2-ol?

3-[3-(3,5-dimethylphenoxy)-N-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]anilino]-1,1,1-trifluoropropan-2-ol has a molecular weight of 519.43 g/mol, XLogP of 7.81, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(3,5-dimethylphenoxy)-N-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]anilino]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 10075327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).