[(1R)-1-phenylethyl] (2S)-3,3,3-trifluoro-2-phenylpropanoate

C17H15F3O2 — CID 134922177

IUPAC[(1R)-1-phenylethyl] (2S)-3,3,3-trifluoro-2-phenylpropanoate
SMILESC[C@@H](OC(=O)[C@H](c1ccccc1)C(F)(F)F)c1ccccc1
InChIInChI=1S/C17H15F3O2/c1-12(13-8-4-2-5-9-13)22-16(21)15(17(18,19)20)14-10-6-3-7-11-14/h2-12,15H,1H3/t12-,15+/m1/s1
InChIKeyNKUARJZKZPLEIO-DOMZBBRYSA-N
MW308.30 g/mol
LogP4.64
Rot. Bonds4

About [(1R)-1-phenylethyl] (2S)-3,3,3-trifluoro-2-phenylpropanoate

[(1R)-1-phenylethyl] (2S)-3,3,3-trifluoro-2-phenylpropanoate (PubChem CID 134922177) has the molecular formula C17H15F3O2 and a molecular weight of 308.30 g/mol. Its IUPAC name is [(1R)-1-phenylethyl] (2S)-3,3,3-trifluoro-2-phenylpropanoate.

Molecular Properties

Compound Name[(1R)-1-phenylethyl] (2S)-3,3,3-trifluoro-2-phenylpropanoate
PubChem CID134922177
Molecular FormulaC17H15F3O2
Molecular Weight308.30 g/mol
Exact Mass308.10
IUPAC Name[(1R)-1-phenylethyl] (2S)-3,3,3-trifluoro-2-phenylpropanoate
SMILESC[C@@H](OC(=O)[C@H](c1ccccc1)C(F)(F)F)c1ccccc1
InChIInChI=1S/C17H15F3O2/c1-12(13-8-4-2-5-9-13)22-16(21)15(17(18,19)20)14-10-6-3-7-11-14/h2-12,15H,1H3/t12-,15+/m1/s1
InChIKeyNKUARJZKZPLEIO-DOMZBBRYSA-N
XLogP4.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-phenylethyl] (2S)-3,3,3-trifluoro-2-phenylpropanoate?
The IUPAC name of [(1R)-1-phenylethyl] (2S)-3,3,3-trifluoro-2-phenylpropanoate (CID 134922177) is [(1R)-1-phenylethyl] (2S)-3,3,3-trifluoro-2-phenylpropanoate.
What is the SMILES notation for [(1R)-1-phenylethyl] (2S)-3,3,3-trifluoro-2-phenylpropanoate?
The canonical SMILES for [(1R)-1-phenylethyl] (2S)-3,3,3-trifluoro-2-phenylpropanoate is C[C@@H](OC(=O)[C@H](c1ccccc1)C(F)(F)F)c1ccccc1.
What is the InChIKey of [(1R)-1-phenylethyl] (2S)-3,3,3-trifluoro-2-phenylpropanoate?
The InChIKey is NKUARJZKZPLEIO-DOMZBBRYSA-N. The full InChI is InChI=1S/C17H15F3O2/c1-12(13-8-4-2-5-9-13)22-16(21)15(17(18,19)20)14-10-6-3-7-11-14/h2-12,15H,1H3/t12-,15+/m1/s1.
What are the key properties of [(1R)-1-phenylethyl] (2S)-3,3,3-trifluoro-2-phenylpropanoate?
[(1R)-1-phenylethyl] (2S)-3,3,3-trifluoro-2-phenylpropanoate has a molecular weight of 308.30 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-phenylethyl] (2S)-3,3,3-trifluoro-2-phenylpropanoate is sourced from PubChem (CID 134922177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).