[(2R)-1,1-difluoro-4-phenylbutan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C20H19F5O3 — CID 102428021

About [(2R)-1,1-difluoro-4-phenylbutan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(2R)-1,1-difluoro-4-phenylbutan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 102428021) has the molecular formula C20H19F5O3 and a molecular weight of 402.36 g/mol. Its IUPAC name is [(2R)-1,1-difluoro-4-phenylbutan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

• Compound Name: [(2R)-1,1-difluoro-4-phenylbutan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
• PubChem CID: 102428021
• Molecular Formula: C20H19F5O3
• Molecular Weight: 402.36 g/mol
• Exact Mass: 402.13
• IUPAC Name: [(2R)-1,1-difluoro-4-phenylbutan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
• SMILES: CO[C@](C(=O)O[C@H](CCc1ccccc1)C(F)F)(c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C20H19F5O3/c1-27-19(20(23,24)25,15-10-6-3-7-11-15)18(26)28-16(17(21)22)13-12-14-8-4-2-5-9-14/h2-11,16-17H,12-13H2,1H3/t16-,19+/m1/s1
• InChIKey: BDBSVOVTINLPND-APWZRJJASA-N
• XLogP: 4.90
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.36
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [(2R)-1,1-difluoro-4-phenylbutan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

The IUPAC name of [(2R)-1,1-difluoro-4-phenylbutan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 102428021) is [(2R)-1,1-difluoro-4-phenylbutan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

What is the SMILES notation for [(2R)-1,1-difluoro-4-phenylbutan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

The canonical SMILES for [(2R)-1,1-difluoro-4-phenylbutan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is CO[C@](C(=O)O[C@H](CCc1ccccc1)C(F)F)(c1ccccc1)C(F)(F)F.

What is the InChIKey of [(2R)-1,1-difluoro-4-phenylbutan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

The InChIKey is BDBSVOVTINLPND-APWZRJJASA-N. The full InChI is InChI=1S/C20H19F5O3/c1-27-19(20(23,24)25,15-10-6-3-7-11-15)18(26)28-16(17(21)22)13-12-14-8-4-2-5-9-14/h2-11,16-17H,12-13H2,1H3/t16-,19+/m1/s1.

What are the key properties of [(2R)-1,1-difluoro-4-phenylbutan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

[(2R)-1,1-difluoro-4-phenylbutan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 402.36 g/mol, XLogP of 4.90, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1,1-difluoro-4-phenylbutan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 102428021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).