(2S)-1,1,1-trifluoro-3-[N-[3-(1,1,2,2,2-pentafluoroethyl)phenoxy]-3-[3-(trifluoromethyl)phenoxy]anilino]propan-2-ol

C24H16F11NO3 — CID 10239932

About (2S)-1,1,1-trifluoro-3-[N-[3-(1,1,2,2,2-pentafluoroethyl)phenoxy]-3-[3-(trifluoromethyl)phenoxy]anilino]propan-2-ol

(2S)-1,1,1-trifluoro-3-[N-[3-(1,1,2,2,2-pentafluoroethyl)phenoxy]-3-[3-(trifluoromethyl)phenoxy]anilino]propan-2-ol (PubChem CID 10239932) has the molecular formula C24H16F11NO3 and a molecular weight of 575.37 g/mol. Its IUPAC name is (2S)-1,1,1-trifluoro-3-[N-[3-(1,1,2,2,2-pentafluoroethyl)phenoxy]-3-[3-(trifluoromethyl)phenoxy]anilino]propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1,1,1-trifluoro-3-[N-[3-(1,1,2,2,2-pentafluoroethyl)phenoxy]-3-[3-(trifluoromethyl)phenoxy]anilino]propan-2-ol
• PubChem CID: 10239932
• Molecular Formula: C24H16F11NO3
• Molecular Weight: 575.37 g/mol
• Exact Mass: 575.10
• IUPAC Name: (2S)-1,1,1-trifluoro-3-[N-[3-(1,1,2,2,2-pentafluoroethyl)phenoxy]-3-[3-(trifluoromethyl)phenoxy]anilino]propan-2-ol
• SMILES: O[C@@H](CN(Oc1cccc(C(F)(F)C(F)(F)F)c1)c1cccc(Oc2cccc(C(F)(F)F)c2)c1)C(F)(F)F
• InChI: InChI=1S/C24H16F11NO3/c25-21(26,24(33,34)35)14-4-1-9-19(10-14)39-36(13-20(37)23(30,31)32)16-6-3-8-18(12-16)38-17-7-2-5-15(11-17)22(27,28)29/h1-12,20,37H,13H2/t20-/m0/s1
• InChIKey: RJCDGWWGBRICJH-FQEVSTJZSA-N
• XLogP: 7.88
• TPSA: 41.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.37
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1,1,1-trifluoro-3-[N-[3-(1,1,2,2,2-pentafluoroethyl)phenoxy]-3-[3-(trifluoromethyl)phenoxy]anilino]propan-2-ol?

The IUPAC name of (2S)-1,1,1-trifluoro-3-[N-[3-(1,1,2,2,2-pentafluoroethyl)phenoxy]-3-[3-(trifluoromethyl)phenoxy]anilino]propan-2-ol (CID 10239932) is (2S)-1,1,1-trifluoro-3-[N-[3-(1,1,2,2,2-pentafluoroethyl)phenoxy]-3-[3-(trifluoromethyl)phenoxy]anilino]propan-2-ol.

What is the SMILES notation for (2S)-1,1,1-trifluoro-3-[N-[3-(1,1,2,2,2-pentafluoroethyl)phenoxy]-3-[3-(trifluoromethyl)phenoxy]anilino]propan-2-ol?

The canonical SMILES for (2S)-1,1,1-trifluoro-3-[N-[3-(1,1,2,2,2-pentafluoroethyl)phenoxy]-3-[3-(trifluoromethyl)phenoxy]anilino]propan-2-ol is O[C@@H](CN(Oc1cccc(C(F)(F)C(F)(F)F)c1)c1cccc(Oc2cccc(C(F)(F)F)c2)c1)C(F)(F)F.

What is the InChIKey of (2S)-1,1,1-trifluoro-3-[N-[3-(1,1,2,2,2-pentafluoroethyl)phenoxy]-3-[3-(trifluoromethyl)phenoxy]anilino]propan-2-ol?

The InChIKey is RJCDGWWGBRICJH-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H16F11NO3/c25-21(26,24(33,34)35)14-4-1-9-19(10-14)39-36(13-20(37)23(30,31)32)16-6-3-8-18(12-16)38-17-7-2-5-15(11-17)22(27,28)29/h1-12,20,37H,13H2/t20-/m0/s1.

What are the key properties of (2S)-1,1,1-trifluoro-3-[N-[3-(1,1,2,2,2-pentafluoroethyl)phenoxy]-3-[3-(trifluoromethyl)phenoxy]anilino]propan-2-ol?

(2S)-1,1,1-trifluoro-3-[N-[3-(1,1,2,2,2-pentafluoroethyl)phenoxy]-3-[3-(trifluoromethyl)phenoxy]anilino]propan-2-ol has a molecular weight of 575.37 g/mol, XLogP of 7.88, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1,1,1-trifluoro-3-[N-[3-(1,1,2,2,2-pentafluoroethyl)phenoxy]-3-[3-(trifluoromethyl)phenoxy]anilino]propan-2-ol is sourced from PubChem (CID 10239932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).