diethoxymethyl 2,2-difluoroacetate

C7H12F2O4 — CID 87157255

IUPACdiethoxymethyl 2,2-difluoroacetate
SMILESCCOC(OCC)OC(=O)C(F)F
InChIInChI=1S/C7H12F2O4/c1-3-11-7(12-4-2)13-6(10)5(8)9/h5,7H,3-4H2,1-2H3
InChIKeySGSGKKRLIYPCOB-UHFFFAOYSA-N
MW198.16 g/mol
LogP1.15
Rot. Bonds6

About diethoxymethyl 2,2-difluoroacetate

diethoxymethyl 2,2-difluoroacetate (PubChem CID 87157255) has the molecular formula C7H12F2O4 and a molecular weight of 198.16 g/mol. Its IUPAC name is diethoxymethyl 2,2-difluoroacetate.

Molecular Properties

Compound Namediethoxymethyl 2,2-difluoroacetate
PubChem CID87157255
Molecular FormulaC7H12F2O4
Molecular Weight198.16 g/mol
Exact Mass198.07
IUPAC Namediethoxymethyl 2,2-difluoroacetate
SMILESCCOC(OCC)OC(=O)C(F)F
InChIInChI=1S/C7H12F2O4/c1-3-11-7(12-4-2)13-6(10)5(8)9/h5,7H,3-4H2,1-2H3
InChIKeySGSGKKRLIYPCOB-UHFFFAOYSA-N
XLogP1.15
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.16
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methanol, 1,1-diethoxy-, 1-acetate
CID 84166
Carbonic acid, 2,2-difluoroethyl ethyl ester
CID 15985039
(1-Acetyloxy-2,2,2-trifluoroethyl) acetate
CID 14469419
Butoxycarbonyl 2,2,2-trifluoroacetate
CID 19432315
Bis(trifluoroacetic acid)ethylidene ester
CID 54473077
2-Fluoroethoxymethyl methyl carbonate
CID 58051865
Ethoxycarbonyl 2-fluoroacetate
CID 58570820
Acetyloxymethyl 2-fluoroacetate
CID 59319829
1,1-Dimethoxyethyl 2,2,2-trifluoroacetate
CID 85989240
1,1-Difluoroethyl ethyl carbonate
CID 87128737
Trimethoxymethyl 2,2-difluoroacetate
CID 87157139
Dipropoxymethyl 2,2,2-trifluoroacetate
CID 87157146

Frequently Asked Questions

What is the IUPAC name of diethoxymethyl 2,2-difluoroacetate?
The IUPAC name of diethoxymethyl 2,2-difluoroacetate (CID 87157255) is diethoxymethyl 2,2-difluoroacetate.
What is the SMILES notation for diethoxymethyl 2,2-difluoroacetate?
The canonical SMILES for diethoxymethyl 2,2-difluoroacetate is CCOC(OCC)OC(=O)C(F)F.
What is the InChIKey of diethoxymethyl 2,2-difluoroacetate?
The InChIKey is SGSGKKRLIYPCOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F2O4/c1-3-11-7(12-4-2)13-6(10)5(8)9/h5,7H,3-4H2,1-2H3.
What are the key properties of diethoxymethyl 2,2-difluoroacetate?
diethoxymethyl 2,2-difluoroacetate has a molecular weight of 198.16 g/mol, XLogP of 1.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethoxymethyl 2,2-difluoroacetate is sourced from PubChem (CID 87157255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).