3-[3-(3,4-dichlorophenoxy)-N-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]anilino]-1,1,1-trifluoropropan-2-ol

C23H15Cl2F8NO2 — CID 10460441

About 3-[3-(3,4-dichlorophenoxy)-N-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]anilino]-1,1,1-trifluoropropan-2-ol

3-[3-(3,4-dichlorophenoxy)-N-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]anilino]-1,1,1-trifluoropropan-2-ol (PubChem CID 10460441) has the molecular formula C23H15Cl2F8NO2 and a molecular weight of 560.27 g/mol. Its IUPAC name is 3-[3-(3,4-dichlorophenoxy)-N-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]anilino]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

• Compound Name: 3-[3-(3,4-dichlorophenoxy)-N-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]anilino]-1,1,1-trifluoropropan-2-ol
• PubChem CID: 10460441
• Molecular Formula: C23H15Cl2F8NO2
• Molecular Weight: 560.27 g/mol
• Exact Mass: 559.04
• IUPAC Name: 3-[3-(3,4-dichlorophenoxy)-N-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]anilino]-1,1,1-trifluoropropan-2-ol
• SMILES: OC(CN(c1cccc(Oc2ccc(Cl)c(Cl)c2)c1)c1cccc(C(F)(F)C(F)(F)F)c1)C(F)(F)F
• InChI: InChI=1S/C23H15Cl2F8NO2/c24-18-8-7-17(11-19(18)25)36-16-6-2-5-15(10-16)34(12-20(35)22(28,29)30)14-4-1-3-13(9-14)21(26,27)23(31,32)33/h1-11,20,35H,12H2
• InChIKey: MLYHURMFPCVYLZ-UHFFFAOYSA-N
• XLogP: 8.50
• 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	560.27
LogP ≤ 5	8.50
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-(3,4-dichlorophenoxy)-N-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]anilino]-1,1,1-trifluoropropan-2-ol?

The IUPAC name of 3-[3-(3,4-dichlorophenoxy)-N-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]anilino]-1,1,1-trifluoropropan-2-ol (CID 10460441) is 3-[3-(3,4-dichlorophenoxy)-N-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]anilino]-1,1,1-trifluoropropan-2-ol.

What is the SMILES notation for 3-[3-(3,4-dichlorophenoxy)-N-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]anilino]-1,1,1-trifluoropropan-2-ol?

The canonical SMILES for 3-[3-(3,4-dichlorophenoxy)-N-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]anilino]-1,1,1-trifluoropropan-2-ol is OC(CN(c1cccc(Oc2ccc(Cl)c(Cl)c2)c1)c1cccc(C(F)(F)C(F)(F)F)c1)C(F)(F)F.

What is the InChIKey of 3-[3-(3,4-dichlorophenoxy)-N-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]anilino]-1,1,1-trifluoropropan-2-ol?

The InChIKey is MLYHURMFPCVYLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Cl2F8NO2/c24-18-8-7-17(11-19(18)25)36-16-6-2-5-15(10-16)34(12-20(35)22(28,29)30)14-4-1-3-13(9-14)21(26,27)23(31,32)33/h1-11,20,35H,12H2.

What are the key properties of 3-[3-(3,4-dichlorophenoxy)-N-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]anilino]-1,1,1-trifluoropropan-2-ol?

3-[3-(3,4-dichlorophenoxy)-N-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]anilino]-1,1,1-trifluoropropan-2-ol has a molecular weight of 560.27 g/mol, XLogP of 8.50, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(3,4-dichlorophenoxy)-N-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]anilino]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 10460441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).