ditert-butyl 2-[4-(trifluoromethyl)phenyl]propanedioate

C18H23F3O4 — CID 11035771

IUPACditert-butyl 2-[4-(trifluoromethyl)phenyl]propanedioate
SMILESCC(C)(C)OC(=O)C(C(=O)OC(C)(C)C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H23F3O4/c1-16(2,3)24-14(22)13(15(23)25-17(4,5)6)11-7-9-12(10-8-11)18(19,20)21/h7-10,13H,1-6H3
InChIKeyRNYCKWBPIITFOY-UHFFFAOYSA-N
MW360.37 g/mol
LogP4.47
Rot. Bonds3

About ditert-butyl 2-[4-(trifluoromethyl)phenyl]propanedioate

ditert-butyl 2-[4-(trifluoromethyl)phenyl]propanedioate (PubChem CID 11035771) has the molecular formula C18H23F3O4 and a molecular weight of 360.37 g/mol. Its IUPAC name is ditert-butyl 2-[4-(trifluoromethyl)phenyl]propanedioate.

Molecular Properties

Compound Nameditert-butyl 2-[4-(trifluoromethyl)phenyl]propanedioate
PubChem CID11035771
Molecular FormulaC18H23F3O4
Molecular Weight360.37 g/mol
Exact Mass360.15
IUPAC Nameditert-butyl 2-[4-(trifluoromethyl)phenyl]propanedioate
SMILESCC(C)(C)OC(=O)C(C(=O)OC(C)(C)C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H23F3O4/c1-16(2,3)24-14(22)13(15(23)25-17(4,5)6)11-7-9-12(10-8-11)18(19,20)21/h7-10,13H,1-6H3
InChIKeyRNYCKWBPIITFOY-UHFFFAOYSA-N
XLogP4.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Diethyl phenylmalonate
CID 66514
Ibuprofen methyl ester
CID 109101
Ethyl acetylphenylacetate
CID 95389
Propanedioic acid, 2-methyl-2-phenyl-, 1,3-diethyl ester
CID 98549
Diethyl 2-fluoro-2-phenylmalonate
CID 4246642
Propyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 9837805
Butyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 9899945
Diethyl ethylphenylmalonate
CID 66450
3-Ethoxy-3-oxo-2-phenylpropanoic acid
CID 2729903
1-Methylethyl alpha-methyl-4-(2-methylpropyl)benzeneacetate
CID 11139492
Methyl 2-(4-(trifluoromethyl)phenyl)acetate
CID 12717573
Mapa
CID 13096216

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-[4-(trifluoromethyl)phenyl]propanedioate?
The IUPAC name of ditert-butyl 2-[4-(trifluoromethyl)phenyl]propanedioate (CID 11035771) is ditert-butyl 2-[4-(trifluoromethyl)phenyl]propanedioate.
What is the SMILES notation for ditert-butyl 2-[4-(trifluoromethyl)phenyl]propanedioate?
The canonical SMILES for ditert-butyl 2-[4-(trifluoromethyl)phenyl]propanedioate is CC(C)(C)OC(=O)C(C(=O)OC(C)(C)C)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of ditert-butyl 2-[4-(trifluoromethyl)phenyl]propanedioate?
The InChIKey is RNYCKWBPIITFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3O4/c1-16(2,3)24-14(22)13(15(23)25-17(4,5)6)11-7-9-12(10-8-11)18(19,20)21/h7-10,13H,1-6H3.
What are the key properties of ditert-butyl 2-[4-(trifluoromethyl)phenyl]propanedioate?
ditert-butyl 2-[4-(trifluoromethyl)phenyl]propanedioate has a molecular weight of 360.37 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-[4-(trifluoromethyl)phenyl]propanedioate is sourced from PubChem (CID 11035771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).