[(S)-(2-fluorophenyl)-phenylmethyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C23H18F4O3 — CID 23237782

About [(S)-(2-fluorophenyl)-phenylmethyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(S)-(2-fluorophenyl)-phenylmethyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 23237782) has the molecular formula C23H18F4O3 and a molecular weight of 418.39 g/mol. Its IUPAC name is [(S)-(2-fluorophenyl)-phenylmethyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

• Compound Name: [(S)-(2-fluorophenyl)-phenylmethyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
• PubChem CID: 23237782
• Molecular Formula: C23H18F4O3
• Molecular Weight: 418.39 g/mol
• Exact Mass: 418.12
• IUPAC Name: [(S)-(2-fluorophenyl)-phenylmethyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
• SMILES: CO[C@](C(=O)O[C@@H](c1ccccc1)c1ccccc1F)(c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C23H18F4O3/c1-29-22(23(25,26)27,17-12-6-3-7-13-17)21(28)30-20(16-10-4-2-5-11-16)18-14-8-9-15-19(18)24/h2-15,20H,1H3/t20-,22-/m0/s1
• InChIKey: PFSSSXSEWXFNIR-UNMCSNQZSA-N
• XLogP: 5.56
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.39
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [(S)-(2-fluorophenyl)-phenylmethyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

The IUPAC name of [(S)-(2-fluorophenyl)-phenylmethyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 23237782) is [(S)-(2-fluorophenyl)-phenylmethyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

What is the SMILES notation for [(S)-(2-fluorophenyl)-phenylmethyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

The canonical SMILES for [(S)-(2-fluorophenyl)-phenylmethyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is CO[C@](C(=O)O[C@@H](c1ccccc1)c1ccccc1F)(c1ccccc1)C(F)(F)F.

What is the InChIKey of [(S)-(2-fluorophenyl)-phenylmethyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

The InChIKey is PFSSSXSEWXFNIR-UNMCSNQZSA-N. The full InChI is InChI=1S/C23H18F4O3/c1-29-22(23(25,26)27,17-12-6-3-7-13-17)21(28)30-20(16-10-4-2-5-11-16)18-14-8-9-15-19(18)24/h2-15,20H,1H3/t20-,22-/m0/s1.

What are the key properties of [(S)-(2-fluorophenyl)-phenylmethyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

[(S)-(2-fluorophenyl)-phenylmethyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 418.39 g/mol, XLogP of 5.56, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(S)-(2-fluorophenyl)-phenylmethyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 23237782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).