difluoro 2,2-dimethylpropanedioate

C5H6F2O4 — CID 158125979

IUPACdifluoro 2,2-dimethylpropanedioate
SMILESCC(C)(C(=O)OF)C(=O)OF
InChIInChI=1S/C5H6F2O4/c1-5(2,3(8)10-6)4(9)11-7/h1-2H3
InChIKeyFSWQZBXVDXNAKR-UHFFFAOYSA-N
MW168.09 g/mol
LogP0.87
Rot. Bonds2

About difluoro 2,2-dimethylpropanedioate

difluoro 2,2-dimethylpropanedioate (PubChem CID 158125979) has the molecular formula C5H6F2O4 and a molecular weight of 168.09 g/mol. Its IUPAC name is difluoro 2,2-dimethylpropanedioate.

Molecular Properties

Compound Namedifluoro 2,2-dimethylpropanedioate
PubChem CID158125979
Molecular FormulaC5H6F2O4
Molecular Weight168.09 g/mol
Exact Mass168.02
IUPAC Namedifluoro 2,2-dimethylpropanedioate
SMILESCC(C)(C(=O)OF)C(=O)OF
InChIInChI=1S/C5H6F2O4/c1-5(2,3(8)10-6)4(9)11-7/h1-2H3
InChIKeyFSWQZBXVDXNAKR-UHFFFAOYSA-N
XLogP0.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.09
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze difluoro 2,2-dimethylpropanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of difluoro 2,2-dimethylpropanedioate?
The IUPAC name of difluoro 2,2-dimethylpropanedioate (CID 158125979) is difluoro 2,2-dimethylpropanedioate.
What is the SMILES notation for difluoro 2,2-dimethylpropanedioate?
The canonical SMILES for difluoro 2,2-dimethylpropanedioate is CC(C)(C(=O)OF)C(=O)OF.
What is the InChIKey of difluoro 2,2-dimethylpropanedioate?
The InChIKey is FSWQZBXVDXNAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F2O4/c1-5(2,3(8)10-6)4(9)11-7/h1-2H3.
What are the key properties of difluoro 2,2-dimethylpropanedioate?
difluoro 2,2-dimethylpropanedioate has a molecular weight of 168.09 g/mol, XLogP of 0.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for difluoro 2,2-dimethylpropanedioate is sourced from PubChem (CID 158125979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).