4-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]oxane-3-carboxylic acid

C14H13F3O4 — CID 106470064

IUPAC4-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]oxane-3-carboxylic acid
SMILESO=C(O)C1(Cc2ccc(C(F)(F)F)cc2)COCCC1=O
InChIInChI=1S/C14H13F3O4/c15-14(16,17)10-3-1-9(2-4-10)7-13(12(19)20)8-21-6-5-11(13)18/h1-4H,5-8H2,(H,19,20)
InChIKeyIPXHXDCFUVHOMA-UHFFFAOYSA-N
MW302.25 g/mol
LogP2.31
Rot. Bonds3

About 4-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]oxane-3-carboxylic acid

4-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]oxane-3-carboxylic acid (PubChem CID 106470064) has the molecular formula C14H13F3O4 and a molecular weight of 302.25 g/mol. Its IUPAC name is 4-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]oxane-3-carboxylic acid.

Molecular Properties

Compound Name4-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]oxane-3-carboxylic acid
PubChem CID106470064
Molecular FormulaC14H13F3O4
Molecular Weight302.25 g/mol
Exact Mass302.08
IUPAC Name4-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]oxane-3-carboxylic acid
SMILESO=C(O)C1(Cc2ccc(C(F)(F)F)cc2)COCCC1=O
InChIInChI=1S/C14H13F3O4/c15-14(16,17)10-3-1-9(2-4-10)7-13(12(19)20)8-21-6-5-11(13)18/h1-4H,5-8H2,(H,19,20)
InChIKeyIPXHXDCFUVHOMA-UHFFFAOYSA-N
XLogP2.31
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.25
LogP ≤ 52.31
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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Frequently Asked Questions

What is the IUPAC name of 4-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]oxane-3-carboxylic acid?
The IUPAC name of 4-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]oxane-3-carboxylic acid (CID 106470064) is 4-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]oxane-3-carboxylic acid.
What is the SMILES notation for 4-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]oxane-3-carboxylic acid?
The canonical SMILES for 4-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]oxane-3-carboxylic acid is O=C(O)C1(Cc2ccc(C(F)(F)F)cc2)COCCC1=O.
What is the InChIKey of 4-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]oxane-3-carboxylic acid?
The InChIKey is IPXHXDCFUVHOMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3O4/c15-14(16,17)10-3-1-9(2-4-10)7-13(12(19)20)8-21-6-5-11(13)18/h1-4H,5-8H2,(H,19,20).
What are the key properties of 4-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]oxane-3-carboxylic acid?
4-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]oxane-3-carboxylic acid has a molecular weight of 302.25 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]oxane-3-carboxylic acid is sourced from PubChem (CID 106470064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).