diethyl 2-(difluoromethyl)-2-phenylpropanedioate

C14H16F2O4 — CID 12935706

IUPACdiethyl 2-(difluoromethyl)-2-phenylpropanedioate
SMILESCCOC(=O)C(C(=O)OCC)(c1ccccc1)C(F)F
InChIInChI=1S/C14H16F2O4/c1-3-19-12(17)14(11(15)16,13(18)20-4-2)10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2H3
InChIKeyBUXRKUZOSZXAMR-UHFFFAOYSA-N
MW286.27 g/mol
LogP2.32
Rot. Bonds6

About diethyl 2-(difluoromethyl)-2-phenylpropanedioate

diethyl 2-(difluoromethyl)-2-phenylpropanedioate (PubChem CID 12935706) has the molecular formula C14H16F2O4 and a molecular weight of 286.27 g/mol. Its IUPAC name is diethyl 2-(difluoromethyl)-2-phenylpropanedioate.

Molecular Properties

Compound Namediethyl 2-(difluoromethyl)-2-phenylpropanedioate
PubChem CID12935706
Molecular FormulaC14H16F2O4
Molecular Weight286.27 g/mol
Exact Mass286.10
IUPAC Namediethyl 2-(difluoromethyl)-2-phenylpropanedioate
SMILESCCOC(=O)C(C(=O)OCC)(c1ccccc1)C(F)F
InChIInChI=1S/C14H16F2O4/c1-3-19-12(17)14(11(15)16,13(18)20-4-2)10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2H3
InChIKeyBUXRKUZOSZXAMR-UHFFFAOYSA-N
XLogP2.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.27
LogP ≤ 52.32
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-(difluoromethyl)-2-phenylpropanedioate?
The IUPAC name of diethyl 2-(difluoromethyl)-2-phenylpropanedioate (CID 12935706) is diethyl 2-(difluoromethyl)-2-phenylpropanedioate.
What is the SMILES notation for diethyl 2-(difluoromethyl)-2-phenylpropanedioate?
The canonical SMILES for diethyl 2-(difluoromethyl)-2-phenylpropanedioate is CCOC(=O)C(C(=O)OCC)(c1ccccc1)C(F)F.
What is the InChIKey of diethyl 2-(difluoromethyl)-2-phenylpropanedioate?
The InChIKey is BUXRKUZOSZXAMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2O4/c1-3-19-12(17)14(11(15)16,13(18)20-4-2)10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2H3.
What are the key properties of diethyl 2-(difluoromethyl)-2-phenylpropanedioate?
diethyl 2-(difluoromethyl)-2-phenylpropanedioate has a molecular weight of 286.27 g/mol, XLogP of 2.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(difluoromethyl)-2-phenylpropanedioate is sourced from PubChem (CID 12935706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).