1-cyclopropyl-2-[N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]anilino]ethanol

C28H25F8NO3 — CID 10120844

About 1-cyclopropyl-2-[N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]anilino]ethanol

1-cyclopropyl-2-[N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]anilino]ethanol (PubChem CID 10120844) has the molecular formula C28H25F8NO3 and a molecular weight of 575.50 g/mol. Its IUPAC name is 1-cyclopropyl-2-[N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]anilino]ethanol.

Molecular Properties

• Compound Name: 1-cyclopropyl-2-[N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]anilino]ethanol
• PubChem CID: 10120844
• Molecular Formula: C28H25F8NO3
• Molecular Weight: 575.50 g/mol
• Exact Mass: 575.17
• IUPAC Name: 1-cyclopropyl-2-[N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]anilino]ethanol
• SMILES: OC(CN(Cc1cccc(C(F)(F)C(F)(F)F)c1)c1cccc(OCc2cccc(OC(F)(F)F)c2)c1)C1CC1
• InChI: InChI=1S/C28H25F8NO3/c29-26(30,27(31,32)33)21-6-1-4-18(12-21)15-37(16-25(38)20-10-11-20)22-7-3-8-23(14-22)39-17-19-5-2-9-24(13-19)40-28(34,35)36/h1-9,12-14,20,25,38H,10-11,15-17H2
• InChIKey: POGOIKZIYGUJLN-UHFFFAOYSA-N
• XLogP: 7.60
• TPSA: 41.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.50
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	1
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-cyclopropyl-2-[N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]anilino]ethanol?

The IUPAC name of 1-cyclopropyl-2-[N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]anilino]ethanol (CID 10120844) is 1-cyclopropyl-2-[N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]anilino]ethanol.

What is the SMILES notation for 1-cyclopropyl-2-[N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]anilino]ethanol?

The canonical SMILES for 1-cyclopropyl-2-[N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]anilino]ethanol is OC(CN(Cc1cccc(C(F)(F)C(F)(F)F)c1)c1cccc(OCc2cccc(OC(F)(F)F)c2)c1)C1CC1.

What is the InChIKey of 1-cyclopropyl-2-[N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]anilino]ethanol?

The InChIKey is POGOIKZIYGUJLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F8NO3/c29-26(30,27(31,32)33)21-6-1-4-18(12-21)15-37(16-25(38)20-10-11-20)22-7-3-8-23(14-22)39-17-19-5-2-9-24(13-19)40-28(34,35)36/h1-9,12-14,20,25,38H,10-11,15-17H2.

What are the key properties of 1-cyclopropyl-2-[N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]anilino]ethanol?

1-cyclopropyl-2-[N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]anilino]ethanol has a molecular weight of 575.50 g/mol, XLogP of 7.60, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-2-[N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]anilino]ethanol is sourced from PubChem (CID 10120844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).