2,2,2-trifluoroethyl (2S)-2-phenylpropanoate

C11H11F3O2 — CID 100921742

IUPAC2,2,2-trifluoroethyl (2S)-2-phenylpropanoate
SMILESC[C@H](C(=O)OCC(F)(F)F)c1ccccc1
InChIInChI=1S/C11H11F3O2/c1-8(9-5-3-2-4-6-9)10(15)16-7-11(12,13)14/h2-6,8H,7H2,1H3/t8-/m0/s1
InChIKeyRNLWGKILHORISG-QMMMGPOBSA-N
MW232.20 g/mol
LogP2.90
Rot. Bonds3

About 2,2,2-trifluoroethyl (2S)-2-phenylpropanoate

2,2,2-trifluoroethyl (2S)-2-phenylpropanoate (PubChem CID 100921742) has the molecular formula C11H11F3O2 and a molecular weight of 232.20 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl (2S)-2-phenylpropanoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl (2S)-2-phenylpropanoate
PubChem CID100921742
Molecular FormulaC11H11F3O2
Molecular Weight232.20 g/mol
Exact Mass232.07
IUPAC Name2,2,2-trifluoroethyl (2S)-2-phenylpropanoate
SMILESC[C@H](C(=O)OCC(F)(F)F)c1ccccc1
InChIInChI=1S/C11H11F3O2/c1-8(9-5-3-2-4-6-9)10(15)16-7-11(12,13)14/h2-6,8H,7H2,1H3/t8-/m0/s1
InChIKeyRNLWGKILHORISG-QMMMGPOBSA-N
XLogP2.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.20
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl (2S)-2-phenylpropanoate
CID 7204861
2,2,2-trifluoroethyl 2,2-dimethyl-4-phenylpentanoate
CID 59426568
propyl (2R)-2-phenylpropanoate
CID 14926551
2,2,2-trifluoroethyl 3-[dimethyl(phenyl)stannyl]-3-phenylpropanoate
CID 25052880
methyl 2-phenyl-2-(2,2,2-trifluoroethoxycarbonylamino)acetate
CID 65173497
pentyl (2S)-2-phenylpropanoate
CID 70845237
phenyl 2-[4-(trifluoromethyl)phenyl]propanoate
CID 174831640
benzyl 2-[4-(trifluoromethoxy)phenyl]propanoate
CID 138500834
2,2,2-trifluoroethyl N-(1-phenylbutyl)carbamate
CID 60705858
1-phenylpropyl 2-phenylpropanoate
CID 174489936
2-cyanoethyl 2-phenylpropanoate
CID 172839466
(2R)-2-phenyl-2-(2,2,2-trifluoroethoxy)acetic acid;hydrochloride
CID 66764263

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl (2S)-2-phenylpropanoate?
The IUPAC name of 2,2,2-trifluoroethyl (2S)-2-phenylpropanoate (CID 100921742) is 2,2,2-trifluoroethyl (2S)-2-phenylpropanoate.
What is the SMILES notation for 2,2,2-trifluoroethyl (2S)-2-phenylpropanoate?
The canonical SMILES for 2,2,2-trifluoroethyl (2S)-2-phenylpropanoate is C[C@H](C(=O)OCC(F)(F)F)c1ccccc1.
What is the InChIKey of 2,2,2-trifluoroethyl (2S)-2-phenylpropanoate?
The InChIKey is RNLWGKILHORISG-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H11F3O2/c1-8(9-5-3-2-4-6-9)10(15)16-7-11(12,13)14/h2-6,8H,7H2,1H3/t8-/m0/s1.
What are the key properties of 2,2,2-trifluoroethyl (2S)-2-phenylpropanoate?
2,2,2-trifluoroethyl (2S)-2-phenylpropanoate has a molecular weight of 232.20 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl (2S)-2-phenylpropanoate is sourced from PubChem (CID 100921742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).