ethyl 3,3,3-trifluoro-2-methyl-2-phenylpropanoate;2,2,2-trifluoroacetic acid

C14H14F6O4 — CID 174398683

IUPACethyl 3,3,3-trifluoro-2-methyl-2-phenylpropanoate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)C(C)(c1ccccc1)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C12H13F3O2.C2HF3O2/c1-3-17-10(16)11(2,12(13,14)15)9-7-5-4-6-8-9;3-2(4,5)1(6)7/h4-8H,3H2,1-2H3;(H,6,7)
InChIKeyPQLQGPDNYVXAOH-UHFFFAOYSA-N
MW360.25 g/mol
LogP3.70
Rot. Bonds3

About ethyl 3,3,3-trifluoro-2-methyl-2-phenylpropanoate;2,2,2-trifluoroacetic acid

ethyl 3,3,3-trifluoro-2-methyl-2-phenylpropanoate;2,2,2-trifluoroacetic acid (PubChem CID 174398683) has the molecular formula C14H14F6O4 and a molecular weight of 360.25 g/mol. Its IUPAC name is ethyl 3,3,3-trifluoro-2-methyl-2-phenylpropanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameethyl 3,3,3-trifluoro-2-methyl-2-phenylpropanoate;2,2,2-trifluoroacetic acid
PubChem CID174398683
Molecular FormulaC14H14F6O4
Molecular Weight360.25 g/mol
Exact Mass360.08
IUPAC Nameethyl 3,3,3-trifluoro-2-methyl-2-phenylpropanoate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)C(C)(c1ccccc1)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C12H13F3O2.C2HF3O2/c1-3-17-10(16)11(2,12(13,14)15)9-7-5-4-6-8-9;3-2(4,5)1(6)7/h4-8H,3H2,1-2H3;(H,6,7)
InChIKeyPQLQGPDNYVXAOH-UHFFFAOYSA-N
XLogP3.70
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.25
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 156904560
ethyl (2S)-2-amino-2-phenylpropanoate
CID 86615568
ethyl 2-fluoro-2,4-diphenylbut-3-ynoate
CID 14533826
ethyl 2-(aminomethyl)-4,4-difluoro-2-methyl-4-phenylbutanoate
CID 106487028
diethyl 2-iodo-2-phenylpropanedioate
CID 168868817
(2R)-3,3,3-trifluoro-2-methyl-2-phenylpropanoate
CID 101271066
diethyl 2-(hydroxymethyl)-2-phenylpropanedioate
CID 22236963
ethyl (3R)-3-hydroxy-2,2-dimethyl-3-phenylpentanoate
CID 13010841
ethyl 2-benzoyl-2,3,3,3-tetrafluoropropanoate
CID 15698185
ethyl (2R,3S)-2-bromo-3-hydroxy-3-phenylbutanoate
CID 11500207
ethyl 2-fluoro-2-methyl-4-oxo-4-phenylbutanoate
CID 175710484
ethyl 2-(aminomethyl)-2-phenyl-3-(2,2,2-trifluoroethoxy)propanoate
CID 106706864

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3,3-trifluoro-2-methyl-2-phenylpropanoate;2,2,2-trifluoroacetic acid?
The IUPAC name of ethyl 3,3,3-trifluoro-2-methyl-2-phenylpropanoate;2,2,2-trifluoroacetic acid (CID 174398683) is ethyl 3,3,3-trifluoro-2-methyl-2-phenylpropanoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for ethyl 3,3,3-trifluoro-2-methyl-2-phenylpropanoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for ethyl 3,3,3-trifluoro-2-methyl-2-phenylpropanoate;2,2,2-trifluoroacetic acid is CCOC(=O)C(C)(c1ccccc1)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of ethyl 3,3,3-trifluoro-2-methyl-2-phenylpropanoate;2,2,2-trifluoroacetic acid?
The InChIKey is PQLQGPDNYVXAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O2.C2HF3O2/c1-3-17-10(16)11(2,12(13,14)15)9-7-5-4-6-8-9;3-2(4,5)1(6)7/h4-8H,3H2,1-2H3;(H,6,7).
What are the key properties of ethyl 3,3,3-trifluoro-2-methyl-2-phenylpropanoate;2,2,2-trifluoroacetic acid?
ethyl 3,3,3-trifluoro-2-methyl-2-phenylpropanoate;2,2,2-trifluoroacetic acid has a molecular weight of 360.25 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3,3-trifluoro-2-methyl-2-phenylpropanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 174398683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).