diethyl 2-fluoro-2-methylpropanedioate

C8H13FO4 — CID 13061046

IUPACdiethyl 2-fluoro-2-methylpropanedioate
SMILESCCOC(=O)C(C)(F)C(=O)OCC
InChIInChI=1S/C8H13FO4/c1-4-12-6(10)8(3,9)7(11)13-5-2/h4-5H2,1-3H3
InChIKeyQMSICYQQZWUMHX-UHFFFAOYSA-N
MW192.19 g/mol
LogP0.84
Rot. Bonds4

About diethyl 2-fluoro-2-methylpropanedioate

diethyl 2-fluoro-2-methylpropanedioate (PubChem CID 13061046) has the molecular formula C8H13FO4 and a molecular weight of 192.19 g/mol. Its IUPAC name is diethyl 2-fluoro-2-methylpropanedioate.

Molecular Properties

Compound Namediethyl 2-fluoro-2-methylpropanedioate
PubChem CID13061046
Molecular FormulaC8H13FO4
Molecular Weight192.19 g/mol
Exact Mass192.08
IUPAC Namediethyl 2-fluoro-2-methylpropanedioate
SMILESCCOC(=O)C(C)(F)C(=O)OCC
InChIInChI=1S/C8H13FO4/c1-4-12-6(10)8(3,9)7(11)13-5-2/h4-5H2,1-3H3
InChIKeyQMSICYQQZWUMHX-UHFFFAOYSA-N
XLogP0.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.19
LogP ≤ 50.84
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-fluoro-2-methylpropanedioate?
The IUPAC name of diethyl 2-fluoro-2-methylpropanedioate (CID 13061046) is diethyl 2-fluoro-2-methylpropanedioate.
What is the SMILES notation for diethyl 2-fluoro-2-methylpropanedioate?
The canonical SMILES for diethyl 2-fluoro-2-methylpropanedioate is CCOC(=O)C(C)(F)C(=O)OCC.
What is the InChIKey of diethyl 2-fluoro-2-methylpropanedioate?
The InChIKey is QMSICYQQZWUMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13FO4/c1-4-12-6(10)8(3,9)7(11)13-5-2/h4-5H2,1-3H3.
What are the key properties of diethyl 2-fluoro-2-methylpropanedioate?
diethyl 2-fluoro-2-methylpropanedioate has a molecular weight of 192.19 g/mol, XLogP of 0.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-fluoro-2-methylpropanedioate is sourced from PubChem (CID 13061046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).