1,1,1-trifluoro-3-[N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-3-[2-[3-(trifluoromethyl)phenyl]ethoxy]anilino]propan-2-ol

C27H23F10NO3 — CID 154454033

About 1,1,1-trifluoro-3-[N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-3-[2-[3-(trifluoromethyl)phenyl]ethoxy]anilino]propan-2-ol

1,1,1-trifluoro-3-[N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-3-[2-[3-(trifluoromethyl)phenyl]ethoxy]anilino]propan-2-ol (PubChem CID 154454033) has the molecular formula C27H23F10NO3 and a molecular weight of 599.47 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-3-[2-[3-(trifluoromethyl)phenyl]ethoxy]anilino]propan-2-ol.

Molecular Properties

• Compound Name: 1,1,1-trifluoro-3-[N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-3-[2-[3-(trifluoromethyl)phenyl]ethoxy]anilino]propan-2-ol
• PubChem CID: 154454033
• Molecular Formula: C27H23F10NO3
• Molecular Weight: 599.47 g/mol
• Exact Mass: 599.15
• IUPAC Name: 1,1,1-trifluoro-3-[N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-3-[2-[3-(trifluoromethyl)phenyl]ethoxy]anilino]propan-2-ol
• SMILES: OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(OCCc2cccc(C(F)(F)F)c2)c1)C(F)(F)F
• InChI: InChI=1S/C27H23F10NO3/c28-24(29)27(36,37)41-22-9-2-5-18(13-22)15-38(16-23(39)26(33,34)35)20-7-3-8-21(14-20)40-11-10-17-4-1-6-19(12-17)25(30,31)32/h1-9,12-14,23-24,39H,10-11,15-16H2
• InChIKey: KKKGVWCOEXKASM-UHFFFAOYSA-N
• XLogP: 7.49
• TPSA: 41.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.47
LogP ≤ 5	7.49
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 1,1,1-trifluoro-3-[N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-3-[2-[3-(trifluoromethyl)phenyl]ethoxy]anilino]propan-2-ol?

The IUPAC name of 1,1,1-trifluoro-3-[N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-3-[2-[3-(trifluoromethyl)phenyl]ethoxy]anilino]propan-2-ol (CID 154454033) is 1,1,1-trifluoro-3-[N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-3-[2-[3-(trifluoromethyl)phenyl]ethoxy]anilino]propan-2-ol.

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

The canonical SMILES for 1,1,1-trifluoro-3-[N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-3-[2-[3-(trifluoromethyl)phenyl]ethoxy]anilino]propan-2-ol is OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(OCCc2cccc(C(F)(F)F)c2)c1)C(F)(F)F.

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

The InChIKey is KKKGVWCOEXKASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F10NO3/c28-24(29)27(36,37)41-22-9-2-5-18(13-22)15-38(16-23(39)26(33,34)35)20-7-3-8-21(14-20)40-11-10-17-4-1-6-19(12-17)25(30,31)32/h1-9,12-14,23-24,39H,10-11,15-16H2.

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

1,1,1-trifluoro-3-[N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-3-[2-[3-(trifluoromethyl)phenyl]ethoxy]anilino]propan-2-ol has a molecular weight of 599.47 g/mol, XLogP of 7.49, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1-trifluoro-3-[N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-3-[2-[3-(trifluoromethyl)phenyl]ethoxy]anilino]propan-2-ol is sourced from PubChem (CID 154454033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).