3-phenyl-2-(2,2,2-trifluoroacetyl)oxypropanoic acid

C11H9F3O4 — CID 174386081

IUPAC3-phenyl-2-(2,2,2-trifluoroacetyl)oxypropanoic acid
SMILESO=C(O)C(Cc1ccccc1)OC(=O)C(F)(F)F
InChIInChI=1S/C11H9F3O4/c12-11(13,14)10(17)18-8(9(15)16)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,15,16)
InChIKeyKTHZXRFCKCHHLX-UHFFFAOYSA-N
MW262.18 g/mol
LogP1.79
Rot. Bonds4

About 3-phenyl-2-(2,2,2-trifluoroacetyl)oxypropanoic acid

3-phenyl-2-(2,2,2-trifluoroacetyl)oxypropanoic acid (PubChem CID 174386081) has the molecular formula C11H9F3O4 and a molecular weight of 262.18 g/mol. Its IUPAC name is 3-phenyl-2-(2,2,2-trifluoroacetyl)oxypropanoic acid.

Molecular Properties

Compound Name3-phenyl-2-(2,2,2-trifluoroacetyl)oxypropanoic acid
PubChem CID174386081
Molecular FormulaC11H9F3O4
Molecular Weight262.18 g/mol
Exact Mass262.05
IUPAC Name3-phenyl-2-(2,2,2-trifluoroacetyl)oxypropanoic acid
SMILESO=C(O)C(Cc1ccccc1)OC(=O)C(F)(F)F
InChIInChI=1S/C11H9F3O4/c12-11(13,14)10(17)18-8(9(15)16)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,15,16)
InChIKeyKTHZXRFCKCHHLX-UHFFFAOYSA-N
XLogP1.79
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.18
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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3-phenyl-2-(trifluoromethylsulfonyloxy)propanoate
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2-ethoxy-3-phenylpropanoic acid
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[3-amino-1-(benzylamino)-1-oxo-4-phenylbutan-2-yl] 2,2,2-trifluoroacetate
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methyl (2S)-3-phenyl-2-[[(2S)-2-(2,2,2-trifluoroacetyl)oxypropanoyl]amino]propanoate
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CID 98548395
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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-(2,2,2-trifluoroacetyl)oxypropanoic acid?
The IUPAC name of 3-phenyl-2-(2,2,2-trifluoroacetyl)oxypropanoic acid (CID 174386081) is 3-phenyl-2-(2,2,2-trifluoroacetyl)oxypropanoic acid.
What is the SMILES notation for 3-phenyl-2-(2,2,2-trifluoroacetyl)oxypropanoic acid?
The canonical SMILES for 3-phenyl-2-(2,2,2-trifluoroacetyl)oxypropanoic acid is O=C(O)C(Cc1ccccc1)OC(=O)C(F)(F)F.
What is the InChIKey of 3-phenyl-2-(2,2,2-trifluoroacetyl)oxypropanoic acid?
The InChIKey is KTHZXRFCKCHHLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3O4/c12-11(13,14)10(17)18-8(9(15)16)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,15,16).
What are the key properties of 3-phenyl-2-(2,2,2-trifluoroacetyl)oxypropanoic acid?
3-phenyl-2-(2,2,2-trifluoroacetyl)oxypropanoic acid has a molecular weight of 262.18 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-(2,2,2-trifluoroacetyl)oxypropanoic acid is sourced from PubChem (CID 174386081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).