[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C20H16F6O5 — CID 14984591

IUPAC[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@@](C(=O)OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C20H16F6O5/c1-29-17(19(21,22)23,13-9-5-3-6-10-13)15(27)31-16(28)18(30-2,20(24,25)26)14-11-7-4-8-12-14/h3-12H,1-2H3/t17-,18-/m1/s1
InChIKeyAATFPUCRBIXXID-QZTJIDSGSA-N
MW450.33 g/mol
LogP4.26
Rot. Bonds6

About [(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 14984591) has the molecular formula C20H16F6O5 and a molecular weight of 450.33 g/mol. Its IUPAC name is [(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID14984591
Molecular FormulaC20H16F6O5
Molecular Weight450.33 g/mol
Exact Mass450.09
IUPAC Name[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@@](C(=O)OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C20H16F6O5/c1-29-17(19(21,22)23,13-9-5-3-6-10-13)15(27)31-16(28)18(30-2,20(24,25)26)14-11-7-4-8-12-14/h3-12H,1-2H3/t17-,18-/m1/s1
InChIKeyAATFPUCRBIXXID-QZTJIDSGSA-N
XLogP4.26
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.33
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 14984591) is [(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is CO[C@@](C(=O)OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)(c1ccccc1)C(F)(F)F.
What is the InChIKey of [(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is AATFPUCRBIXXID-QZTJIDSGSA-N. The full InChI is InChI=1S/C20H16F6O5/c1-29-17(19(21,22)23,13-9-5-3-6-10-13)15(27)31-16(28)18(30-2,20(24,25)26)14-11-7-4-8-12-14/h3-12H,1-2H3/t17-,18-/m1/s1.
What are the key properties of [(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 450.33 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 14984591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).