(2S)-1,1,1-trifluoro-3-[3-(4-nitrophenyl)sulfanyl-N-[3-(1,1,2,2,2-pentafluoroethyl)phenoxy]anilino]propan-2-ol

C23H16F8N2O4S — CID 10153062

About (2S)-1,1,1-trifluoro-3-[3-(4-nitrophenyl)sulfanyl-N-[3-(1,1,2,2,2-pentafluoroethyl)phenoxy]anilino]propan-2-ol

(2S)-1,1,1-trifluoro-3-[3-(4-nitrophenyl)sulfanyl-N-[3-(1,1,2,2,2-pentafluoroethyl)phenoxy]anilino]propan-2-ol (PubChem CID 10153062) has the molecular formula C23H16F8N2O4S and a molecular weight of 568.44 g/mol. Its IUPAC name is (2S)-1,1,1-trifluoro-3-[3-(4-nitrophenyl)sulfanyl-N-[3-(1,1,2,2,2-pentafluoroethyl)phenoxy]anilino]propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1,1,1-trifluoro-3-[3-(4-nitrophenyl)sulfanyl-N-[3-(1,1,2,2,2-pentafluoroethyl)phenoxy]anilino]propan-2-ol
• PubChem CID: 10153062
• Molecular Formula: C23H16F8N2O4S
• Molecular Weight: 568.44 g/mol
• Exact Mass: 568.07
• IUPAC Name: (2S)-1,1,1-trifluoro-3-[3-(4-nitrophenyl)sulfanyl-N-[3-(1,1,2,2,2-pentafluoroethyl)phenoxy]anilino]propan-2-ol
• SMILES: O=[N+]([O-])c1ccc(Sc2cccc(N(C[C@H](O)C(F)(F)F)Oc3cccc(C(F)(F)C(F)(F)F)c3)c2)cc1
• InChI: InChI=1S/C23H16F8N2O4S/c24-21(25,23(29,30)31)14-3-1-5-17(11-14)37-32(13-20(34)22(26,27)28)16-4-2-6-19(12-16)38-18-9-7-15(8-10-18)33(35)36/h1-12,20,34H,13H2/t20-/m0/s1
• InChIKey: XKTJWMFEJMODEU-FQEVSTJZSA-N
• XLogP: 7.12
• TPSA: 75.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.44
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'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-[3-(4-nitrophenyl)sulfanyl-N-[3-(1,1,2,2,2-pentafluoroethyl)phenoxy]anilino]propan-2-ol?

The IUPAC name of (2S)-1,1,1-trifluoro-3-[3-(4-nitrophenyl)sulfanyl-N-[3-(1,1,2,2,2-pentafluoroethyl)phenoxy]anilino]propan-2-ol (CID 10153062) is (2S)-1,1,1-trifluoro-3-[3-(4-nitrophenyl)sulfanyl-N-[3-(1,1,2,2,2-pentafluoroethyl)phenoxy]anilino]propan-2-ol.

What is the SMILES notation for (2S)-1,1,1-trifluoro-3-[3-(4-nitrophenyl)sulfanyl-N-[3-(1,1,2,2,2-pentafluoroethyl)phenoxy]anilino]propan-2-ol?

The canonical SMILES for (2S)-1,1,1-trifluoro-3-[3-(4-nitrophenyl)sulfanyl-N-[3-(1,1,2,2,2-pentafluoroethyl)phenoxy]anilino]propan-2-ol is O=[N+]([O-])c1ccc(Sc2cccc(N(C[C@H](O)C(F)(F)F)Oc3cccc(C(F)(F)C(F)(F)F)c3)c2)cc1.

What is the InChIKey of (2S)-1,1,1-trifluoro-3-[3-(4-nitrophenyl)sulfanyl-N-[3-(1,1,2,2,2-pentafluoroethyl)phenoxy]anilino]propan-2-ol?

The InChIKey is XKTJWMFEJMODEU-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H16F8N2O4S/c24-21(25,23(29,30)31)14-3-1-5-17(11-14)37-32(13-20(34)22(26,27)28)16-4-2-6-19(12-16)38-18-9-7-15(8-10-18)33(35)36/h1-12,20,34H,13H2/t20-/m0/s1.

What are the key properties of (2S)-1,1,1-trifluoro-3-[3-(4-nitrophenyl)sulfanyl-N-[3-(1,1,2,2,2-pentafluoroethyl)phenoxy]anilino]propan-2-ol?

(2S)-1,1,1-trifluoro-3-[3-(4-nitrophenyl)sulfanyl-N-[3-(1,1,2,2,2-pentafluoroethyl)phenoxy]anilino]propan-2-ol has a molecular weight of 568.44 g/mol, XLogP of 7.12, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1,1,1-trifluoro-3-[3-(4-nitrophenyl)sulfanyl-N-[3-(1,1,2,2,2-pentafluoroethyl)phenoxy]anilino]propan-2-ol is sourced from PubChem (CID 10153062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).