diethyl 2-methyl-2-[4-(trifluoromethyl)phenyl]propanedioate

C15H17F3O4 — CID 10947084

IUPACdiethyl 2-methyl-2-[4-(trifluoromethyl)phenyl]propanedioate
SMILESCCOC(=O)C(C)(C(=O)OCC)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H17F3O4/c1-4-21-12(19)14(3,13(20)22-5-2)10-6-8-11(9-7-10)15(16,17)18/h6-9H,4-5H2,1-3H3
InChIKeyCDLSVORBDATMDF-UHFFFAOYSA-N
MW318.29 g/mol
LogP3.09
Rot. Bonds5

About diethyl 2-methyl-2-[4-(trifluoromethyl)phenyl]propanedioate

diethyl 2-methyl-2-[4-(trifluoromethyl)phenyl]propanedioate (PubChem CID 10947084) has the molecular formula C15H17F3O4 and a molecular weight of 318.29 g/mol. Its IUPAC name is diethyl 2-methyl-2-[4-(trifluoromethyl)phenyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-methyl-2-[4-(trifluoromethyl)phenyl]propanedioate
PubChem CID10947084
Molecular FormulaC15H17F3O4
Molecular Weight318.29 g/mol
Exact Mass318.11
IUPAC Namediethyl 2-methyl-2-[4-(trifluoromethyl)phenyl]propanedioate
SMILESCCOC(=O)C(C)(C(=O)OCC)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H17F3O4/c1-4-21-12(19)14(3,13(20)22-5-2)10-6-8-11(9-7-10)15(16,17)18/h6-9H,4-5H2,1-3H3
InChIKeyCDLSVORBDATMDF-UHFFFAOYSA-N
XLogP3.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.29
LogP ≤ 53.09
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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Frequently Asked Questions

What is the IUPAC name of diethyl 2-methyl-2-[4-(trifluoromethyl)phenyl]propanedioate?
The IUPAC name of diethyl 2-methyl-2-[4-(trifluoromethyl)phenyl]propanedioate (CID 10947084) is diethyl 2-methyl-2-[4-(trifluoromethyl)phenyl]propanedioate.
What is the SMILES notation for diethyl 2-methyl-2-[4-(trifluoromethyl)phenyl]propanedioate?
The canonical SMILES for diethyl 2-methyl-2-[4-(trifluoromethyl)phenyl]propanedioate is CCOC(=O)C(C)(C(=O)OCC)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of diethyl 2-methyl-2-[4-(trifluoromethyl)phenyl]propanedioate?
The InChIKey is CDLSVORBDATMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3O4/c1-4-21-12(19)14(3,13(20)22-5-2)10-6-8-11(9-7-10)15(16,17)18/h6-9H,4-5H2,1-3H3.
What are the key properties of diethyl 2-methyl-2-[4-(trifluoromethyl)phenyl]propanedioate?
diethyl 2-methyl-2-[4-(trifluoromethyl)phenyl]propanedioate has a molecular weight of 318.29 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-methyl-2-[4-(trifluoromethyl)phenyl]propanedioate is sourced from PubChem (CID 10947084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).