2-benzyl-3-oxo-3-(trifluoromethoxy)propanoic acid

C11H9F3O4 — CID 175943046

IUPAC2-benzyl-3-oxo-3-(trifluoromethoxy)propanoic acid
SMILESO=C(O)C(Cc1ccccc1)C(=O)OC(F)(F)F
InChIInChI=1S/C11H9F3O4/c12-11(13,14)18-10(17)8(9(15)16)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,15,16)
InChIKeyCHSCZVMLSHMZEA-UHFFFAOYSA-N
MW262.18 g/mol
LogP1.99
Rot. Bonds4

About 2-benzyl-3-oxo-3-(trifluoromethoxy)propanoic acid

2-benzyl-3-oxo-3-(trifluoromethoxy)propanoic acid (PubChem CID 175943046) has the molecular formula C11H9F3O4 and a molecular weight of 262.18 g/mol. Its IUPAC name is 2-benzyl-3-oxo-3-(trifluoromethoxy)propanoic acid.

Molecular Properties

Compound Name2-benzyl-3-oxo-3-(trifluoromethoxy)propanoic acid
PubChem CID175943046
Molecular FormulaC11H9F3O4
Molecular Weight262.18 g/mol
Exact Mass262.05
IUPAC Name2-benzyl-3-oxo-3-(trifluoromethoxy)propanoic acid
SMILESO=C(O)C(Cc1ccccc1)C(=O)OC(F)(F)F
InChIInChI=1S/C11H9F3O4/c12-11(13,14)18-10(17)8(9(15)16)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,15,16)
InChIKeyCHSCZVMLSHMZEA-UHFFFAOYSA-N
XLogP1.99
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 ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid
CID 879209
2-benzyl-3-ethoxy-3-oxopropanoic acid;ethane
CID 91542343
3-benzyl-1,1,1-trifluoropentane-2,4-dione
CID 151080618
magnesium;2-benzyl-3-fluoro-3-oxopropanoic acid;hydride
CID 173293862
(2S)-2-benzyl-3,3,3-trifluoropropanoic acid
CID 101484262
(2S,3S,4S,5S)-2,5-diamino-1,6-diphenylhexane-3,4-diol;bis(2,2,2-trifluoroacetic acid)
CID 24799463
(2R)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpentanoic acid
CID 71433228
3-phenyl-2-(trifluoromethoxyamino)propanoic acid
CID 87603238
3-ethoxy-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]propanoic acid
CID 103973539
4,4,4-trifluoro-2-phenylmethoxycarbonylbutanoic acid
CID 141229055
3-phenyl-2-(2,2,2-trifluoroacetyl)oxypropanoic acid
CID 174386081
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-oxo-3-(trifluoromethoxy)propanoic acid?
The IUPAC name of 2-benzyl-3-oxo-3-(trifluoromethoxy)propanoic acid (CID 175943046) is 2-benzyl-3-oxo-3-(trifluoromethoxy)propanoic acid.
What is the SMILES notation for 2-benzyl-3-oxo-3-(trifluoromethoxy)propanoic acid?
The canonical SMILES for 2-benzyl-3-oxo-3-(trifluoromethoxy)propanoic acid is O=C(O)C(Cc1ccccc1)C(=O)OC(F)(F)F.
What is the InChIKey of 2-benzyl-3-oxo-3-(trifluoromethoxy)propanoic acid?
The InChIKey is CHSCZVMLSHMZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3O4/c12-11(13,14)18-10(17)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 2-benzyl-3-oxo-3-(trifluoromethoxy)propanoic acid?
2-benzyl-3-oxo-3-(trifluoromethoxy)propanoic acid has a molecular weight of 262.18 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-oxo-3-(trifluoromethoxy)propanoic acid is sourced from PubChem (CID 175943046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).