2-[(2-methylpropan-2-yl)oxy]-2-[(2,3,4-trifluorophenyl)methyl]propanedioic acid

C14H15F3O5 — CID 135182654

IUPAC2-[(2-methylpropan-2-yl)oxy]-2-[(2,3,4-trifluorophenyl)methyl]propanedioic acid
SMILESCC(C)(C)OC(Cc1ccc(F)c(F)c1F)(C(=O)O)C(=O)O
InChIInChI=1S/C14H15F3O5/c1-13(2,3)22-14(11(18)19,12(20)21)6-7-4-5-8(15)10(17)9(7)16/h4-5H,6H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyOCLOUJAYYKOIKY-UHFFFAOYSA-N
MW320.26 g/mol
LogP2.37
Rot. Bonds5

About 2-[(2-methylpropan-2-yl)oxy]-2-[(2,3,4-trifluorophenyl)methyl]propanedioic acid

2-[(2-methylpropan-2-yl)oxy]-2-[(2,3,4-trifluorophenyl)methyl]propanedioic acid (PubChem CID 135182654) has the molecular formula C14H15F3O5 and a molecular weight of 320.26 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxy]-2-[(2,3,4-trifluorophenyl)methyl]propanedioic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxy]-2-[(2,3,4-trifluorophenyl)methyl]propanedioic acid
PubChem CID135182654
Molecular FormulaC14H15F3O5
Molecular Weight320.26 g/mol
Exact Mass320.09
IUPAC Name2-[(2-methylpropan-2-yl)oxy]-2-[(2,3,4-trifluorophenyl)methyl]propanedioic acid
SMILESCC(C)(C)OC(Cc1ccc(F)c(F)c1F)(C(=O)O)C(=O)O
InChIInChI=1S/C14H15F3O5/c1-13(2,3)22-14(11(18)19,12(20)21)6-7-4-5-8(15)10(17)9(7)16/h4-5H,6H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyOCLOUJAYYKOIKY-UHFFFAOYSA-N
XLogP2.37
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.26
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxy]-2-[(2,3,4-trifluorophenyl)methyl]propanedioic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxy]-2-[(2,3,4-trifluorophenyl)methyl]propanedioic acid (CID 135182654) is 2-[(2-methylpropan-2-yl)oxy]-2-[(2,3,4-trifluorophenyl)methyl]propanedioic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxy]-2-[(2,3,4-trifluorophenyl)methyl]propanedioic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxy]-2-[(2,3,4-trifluorophenyl)methyl]propanedioic acid is CC(C)(C)OC(Cc1ccc(F)c(F)c1F)(C(=O)O)C(=O)O.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxy]-2-[(2,3,4-trifluorophenyl)methyl]propanedioic acid?
The InChIKey is OCLOUJAYYKOIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3O5/c1-13(2,3)22-14(11(18)19,12(20)21)6-7-4-5-8(15)10(17)9(7)16/h4-5H,6H2,1-3H3,(H,18,19)(H,20,21).
What are the key properties of 2-[(2-methylpropan-2-yl)oxy]-2-[(2,3,4-trifluorophenyl)methyl]propanedioic acid?
2-[(2-methylpropan-2-yl)oxy]-2-[(2,3,4-trifluorophenyl)methyl]propanedioic acid has a molecular weight of 320.26 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxy]-2-[(2,3,4-trifluorophenyl)methyl]propanedioic acid is sourced from PubChem (CID 135182654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).