ethyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C12H13F3O3 — CID 156904560

IUPACethyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCCOC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C12H13F3O3/c1-3-18-10(16)11(17-2,12(13,14)15)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3/t11-/m0/s1
InChIKeyASBMXLVNMWPFKF-NSHDSACASA-N
MW262.23 g/mol
LogP2.65
Rot. Bonds4

About ethyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

ethyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 156904560) has the molecular formula C12H13F3O3 and a molecular weight of 262.23 g/mol. Its IUPAC name is ethyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Nameethyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID156904560
Molecular FormulaC12H13F3O3
Molecular Weight262.23 g/mol
Exact Mass262.08
IUPAC Nameethyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCCOC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C12H13F3O3/c1-3-18-10(16)11(17-2,12(13,14)15)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3/t11-/m0/s1
InChIKeyASBMXLVNMWPFKF-NSHDSACASA-N
XLogP2.65
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropaneperoxoate
CID 87992378
[(1S)-2-methylidenecyclopropyl]methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10447502
(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide
CID 67717201
butan-2-yl (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 13395967
potassium (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 102071595
[3-ethoxy-1-(4-methoxyphenyl)-3-oxo-2-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypropyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10794581
ethyl (E)-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhex-4-enoate
CID 118201375
[(2S,3S)-3-propyloxiran-2-yl]methyl (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10449413
[(2R,3S)-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxymethyl]oxiran-2-yl]methyl 2,2-dimethylpropanoate
CID 10250623
ethyl (2R)-3-methyl-2-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]butanoate
CID 11371864
(triphenyl-λ4-sulfanyl) 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 69259754
[(3S)-5-acetyloxy-3-(4-methylphenyl)pentyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 51050771

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of ethyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 156904560) is ethyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for ethyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for ethyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is CCOC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F.
What is the InChIKey of ethyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is ASBMXLVNMWPFKF-NSHDSACASA-N. The full InChI is InChI=1S/C12H13F3O3/c1-3-18-10(16)11(17-2,12(13,14)15)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3/t11-/m0/s1.
What are the key properties of ethyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
ethyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 262.23 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 156904560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).