dipropoxymethyl 2,2-difluoroacetate

C9H16F2O4 — CID 87157166

IUPACdipropoxymethyl 2,2-difluoroacetate
SMILESCCCOC(OCCC)OC(=O)C(F)F
InChIInChI=1S/C9H16F2O4/c1-3-5-13-9(14-6-4-2)15-8(12)7(10)11/h7,9H,3-6H2,1-2H3
InChIKeyZKWKCBPFRWSWBE-UHFFFAOYSA-N
MW226.22 g/mol
LogP1.93
Rot. Bonds8

About dipropoxymethyl 2,2-difluoroacetate

dipropoxymethyl 2,2-difluoroacetate (PubChem CID 87157166) has the molecular formula C9H16F2O4 and a molecular weight of 226.22 g/mol. Its IUPAC name is dipropoxymethyl 2,2-difluoroacetate.

Molecular Properties

Compound Namedipropoxymethyl 2,2-difluoroacetate
PubChem CID87157166
Molecular FormulaC9H16F2O4
Molecular Weight226.22 g/mol
Exact Mass226.10
IUPAC Namedipropoxymethyl 2,2-difluoroacetate
SMILESCCCOC(OCCC)OC(=O)C(F)F
InChIInChI=1S/C9H16F2O4/c1-3-5-13-9(14-6-4-2)15-8(12)7(10)11/h7,9H,3-6H2,1-2H3
InChIKeyZKWKCBPFRWSWBE-UHFFFAOYSA-N
XLogP1.93
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.22
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze dipropoxymethyl 2,2-difluoroacetate 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 dipropoxymethyl 2,2-difluoroacetate?
The IUPAC name of dipropoxymethyl 2,2-difluoroacetate (CID 87157166) is dipropoxymethyl 2,2-difluoroacetate.
What is the SMILES notation for dipropoxymethyl 2,2-difluoroacetate?
The canonical SMILES for dipropoxymethyl 2,2-difluoroacetate is CCCOC(OCCC)OC(=O)C(F)F.
What is the InChIKey of dipropoxymethyl 2,2-difluoroacetate?
The InChIKey is ZKWKCBPFRWSWBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F2O4/c1-3-5-13-9(14-6-4-2)15-8(12)7(10)11/h7,9H,3-6H2,1-2H3.
What are the key properties of dipropoxymethyl 2,2-difluoroacetate?
dipropoxymethyl 2,2-difluoroacetate has a molecular weight of 226.22 g/mol, XLogP of 1.93, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dipropoxymethyl 2,2-difluoroacetate is sourced from PubChem (CID 87157166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).