[(2R)-1,1,1-trifluorooctan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C18H22F6O3 — CID 102428011

About [(2R)-1,1,1-trifluorooctan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(2R)-1,1,1-trifluorooctan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 102428011) has the molecular formula C18H22F6O3 and a molecular weight of 400.36 g/mol. Its IUPAC name is [(2R)-1,1,1-trifluorooctan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

• Compound Name: [(2R)-1,1,1-trifluorooctan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
• PubChem CID: 102428011
• Molecular Formula: C18H22F6O3
• Molecular Weight: 400.36 g/mol
• Exact Mass: 400.15
• IUPAC Name: [(2R)-1,1,1-trifluorooctan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
• SMILES: CCCCCC[C@@H](OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C18H22F6O3/c1-3-4-5-9-12-14(17(19,20)21)27-15(25)16(26-2,18(22,23)24)13-10-7-6-8-11-13/h6-8,10-11,14H,3-5,9,12H2,1-2H3/t14-,16+/m1/s1
• InChIKey: DFKIGJSZJWLGAO-ZBFHGGJFSA-N
• XLogP: 5.54
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.36
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1,1,1-trifluorooctan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

The IUPAC name of [(2R)-1,1,1-trifluorooctan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 102428011) is [(2R)-1,1,1-trifluorooctan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

What is the SMILES notation for [(2R)-1,1,1-trifluorooctan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

The canonical SMILES for [(2R)-1,1,1-trifluorooctan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is CCCCCC[C@@H](OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F)C(F)(F)F.

What is the InChIKey of [(2R)-1,1,1-trifluorooctan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

The InChIKey is DFKIGJSZJWLGAO-ZBFHGGJFSA-N. The full InChI is InChI=1S/C18H22F6O3/c1-3-4-5-9-12-14(17(19,20)21)27-15(25)16(26-2,18(22,23)24)13-10-7-6-8-11-13/h6-8,10-11,14H,3-5,9,12H2,1-2H3/t14-,16+/m1/s1.

What are the key properties of [(2R)-1,1,1-trifluorooctan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

[(2R)-1,1,1-trifluorooctan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 400.36 g/mol, XLogP of 5.54, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1,1,1-trifluorooctan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 102428011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).