ethyl 3,3,3-trifluoro-2-phenylpropanoate

C11H11F3O2 — CID 10399031

IUPACethyl 3,3,3-trifluoro-2-phenylpropanoate
SMILESCCOC(=O)C(c1ccccc1)C(F)(F)F
InChIInChI=1S/C11H11F3O2/c1-2-16-10(15)9(11(12,13)14)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3
InChIKeyOHIFNJXUDQUIBY-UHFFFAOYSA-N
MW232.20 g/mol
LogP2.90
Rot. Bonds3

About ethyl 3,3,3-trifluoro-2-phenylpropanoate

ethyl 3,3,3-trifluoro-2-phenylpropanoate (PubChem CID 10399031) has the molecular formula C11H11F3O2 and a molecular weight of 232.20 g/mol. Its IUPAC name is ethyl 3,3,3-trifluoro-2-phenylpropanoate.

Molecular Properties

Compound Nameethyl 3,3,3-trifluoro-2-phenylpropanoate
PubChem CID10399031
Molecular FormulaC11H11F3O2
Molecular Weight232.20 g/mol
Exact Mass232.07
IUPAC Nameethyl 3,3,3-trifluoro-2-phenylpropanoate
SMILESCCOC(=O)C(c1ccccc1)C(F)(F)F
InChIInChI=1S/C11H11F3O2/c1-2-16-10(15)9(11(12,13)14)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3
InChIKeyOHIFNJXUDQUIBY-UHFFFAOYSA-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)-3,3-dimethyl-2-phenylbutanoate
CID 66805498
ethyl (2S,3S)-2-bromo-2-fluoro-3-hydroxy-3-phenylpropanoate
CID 101158378
ethyl (2R)-2-phenyl-2-(trifluoromethylsulfanyl)acetate
CID 125473024
ethyl (2S)-2-phenylpropanoate
CID 7204861
ethyl 2-hydroxy-2-phenylacetate
CID 90673198
ethyl (2R)-2-amino-2-phenylacetate
CID 6922658
ethyl (2S)-2-[(1S)-2-ethoxy-2-oxo-1-phenylethoxy]-2-phenylacetate
CID 129391195
ethyl 2-amino-2-phenylacetate chloride
CID 3083657
ethyl (2S,3S)-2-fluoro-3-hydroxy-3-phenylpropanoate
CID 11333326
diethyl (3R)-2-oxo-3-phenylbutanedioate
CID 51381093
ethyl (2R,3S)-2-fluoro-3-phenylbutanoate
CID 102075314
ethyl (2R,3R)-2-fluoro-3-phenylbutanoate
CID 102075316

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3,3-trifluoro-2-phenylpropanoate?
The IUPAC name of ethyl 3,3,3-trifluoro-2-phenylpropanoate (CID 10399031) is ethyl 3,3,3-trifluoro-2-phenylpropanoate.
What is the SMILES notation for ethyl 3,3,3-trifluoro-2-phenylpropanoate?
The canonical SMILES for ethyl 3,3,3-trifluoro-2-phenylpropanoate is CCOC(=O)C(c1ccccc1)C(F)(F)F.
What is the InChIKey of ethyl 3,3,3-trifluoro-2-phenylpropanoate?
The InChIKey is OHIFNJXUDQUIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O2/c1-2-16-10(15)9(11(12,13)14)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3.
What are the key properties of ethyl 3,3,3-trifluoro-2-phenylpropanoate?
ethyl 3,3,3-trifluoro-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 ethyl 3,3,3-trifluoro-2-phenylpropanoate is sourced from PubChem (CID 10399031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).