(2R)-1,1,1-trifluoro-3-[N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[3-(1,1,2,2-tetrafluoroethoxy)phenoxy]anilino]propan-2-ol

C25H18F11NO3 — CID 10281937

About (2R)-1,1,1-trifluoro-3-[N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[3-(1,1,2,2-tetrafluoroethoxy)phenoxy]anilino]propan-2-ol

(2R)-1,1,1-trifluoro-3-[N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[3-(1,1,2,2-tetrafluoroethoxy)phenoxy]anilino]propan-2-ol (PubChem CID 10281937) has the molecular formula C25H18F11NO3 and a molecular weight of 589.40 g/mol. Its IUPAC name is (2R)-1,1,1-trifluoro-3-[N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[3-(1,1,2,2-tetrafluoroethoxy)phenoxy]anilino]propan-2-ol.

Molecular Properties

• Compound Name: (2R)-1,1,1-trifluoro-3-[N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[3-(1,1,2,2-tetrafluoroethoxy)phenoxy]anilino]propan-2-ol
• PubChem CID: 10281937
• Molecular Formula: C25H18F11NO3
• Molecular Weight: 589.40 g/mol
• Exact Mass: 589.11
• IUPAC Name: (2R)-1,1,1-trifluoro-3-[N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[3-(1,1,2,2-tetrafluoroethoxy)phenoxy]anilino]propan-2-ol
• SMILES: O[C@H](CN(Cc1cc(C(F)(F)F)ccc1F)c1cccc(Oc2cccc(OC(F)(F)C(F)F)c2)c1)C(F)(F)F
• InChI: InChI=1S/C25H18F11NO3/c26-20-8-7-15(23(29,30)31)9-14(20)12-37(13-21(38)24(32,33)34)16-3-1-4-17(10-16)39-18-5-2-6-19(11-18)40-25(35,36)22(27)28/h1-11,21-22,38H,12-13H2/t21-/m1/s1
• InChIKey: LXISPKPYNQERSU-OAQYLSRUSA-N
• XLogP: 7.80
• TPSA: 41.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.40
LogP ≤ 5	7.80
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 (2R)-1,1,1-trifluoro-3-[N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[3-(1,1,2,2-tetrafluoroethoxy)phenoxy]anilino]propan-2-ol?

The IUPAC name of (2R)-1,1,1-trifluoro-3-[N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[3-(1,1,2,2-tetrafluoroethoxy)phenoxy]anilino]propan-2-ol (CID 10281937) is (2R)-1,1,1-trifluoro-3-[N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[3-(1,1,2,2-tetrafluoroethoxy)phenoxy]anilino]propan-2-ol.

What is the SMILES notation for (2R)-1,1,1-trifluoro-3-[N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[3-(1,1,2,2-tetrafluoroethoxy)phenoxy]anilino]propan-2-ol?

The canonical SMILES for (2R)-1,1,1-trifluoro-3-[N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[3-(1,1,2,2-tetrafluoroethoxy)phenoxy]anilino]propan-2-ol is O[C@H](CN(Cc1cc(C(F)(F)F)ccc1F)c1cccc(Oc2cccc(OC(F)(F)C(F)F)c2)c1)C(F)(F)F.

What is the InChIKey of (2R)-1,1,1-trifluoro-3-[N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[3-(1,1,2,2-tetrafluoroethoxy)phenoxy]anilino]propan-2-ol?

The InChIKey is LXISPKPYNQERSU-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H18F11NO3/c26-20-8-7-15(23(29,30)31)9-14(20)12-37(13-21(38)24(32,33)34)16-3-1-4-17(10-16)39-18-5-2-6-19(11-18)40-25(35,36)22(27)28/h1-11,21-22,38H,12-13H2/t21-/m1/s1.

What are the key properties of (2R)-1,1,1-trifluoro-3-[N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[3-(1,1,2,2-tetrafluoroethoxy)phenoxy]anilino]propan-2-ol?

(2R)-1,1,1-trifluoro-3-[N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[3-(1,1,2,2-tetrafluoroethoxy)phenoxy]anilino]propan-2-ol has a molecular weight of 589.40 g/mol, XLogP of 7.80, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1,1,1-trifluoro-3-[N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[3-(1,1,2,2-tetrafluoroethoxy)phenoxy]anilino]propan-2-ol is sourced from PubChem (CID 10281937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).