(1-acetyloxy-2,2-difluoroethyl) acetate

C6H8F2O4 — CID 90880879

IUPAC(1-acetyloxy-2,2-difluoroethyl) acetate
SMILESCC(=O)OC(OC(C)=O)C(F)F
InChIInChI=1S/C6H8F2O4/c1-3(9)11-6(5(7)8)12-4(2)10/h5-6H,1-2H3
InChIKeyBDKRWDTVPBQVMI-UHFFFAOYSA-N
MW182.12 g/mol
LogP0.70
Rot. Bonds3

About (1-acetyloxy-2,2-difluoroethyl) acetate

(1-acetyloxy-2,2-difluoroethyl) acetate (PubChem CID 90880879) has the molecular formula C6H8F2O4 and a molecular weight of 182.12 g/mol. Its IUPAC name is (1-acetyloxy-2,2-difluoroethyl) acetate.

Molecular Properties

Compound Name(1-acetyloxy-2,2-difluoroethyl) acetate
PubChem CID90880879
Molecular FormulaC6H8F2O4
Molecular Weight182.12 g/mol
Exact Mass182.04
IUPAC Name(1-acetyloxy-2,2-difluoroethyl) acetate
SMILESCC(=O)OC(OC(C)=O)C(F)F
InChIInChI=1S/C6H8F2O4/c1-3(9)11-6(5(7)8)12-4(2)10/h5-6H,1-2H3
InChIKeyBDKRWDTVPBQVMI-UHFFFAOYSA-N
XLogP0.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.12
LogP ≤ 50.70
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

1,1-Ethanediol, 1,1-diacetate
CID 222536
1-(2,2,3,3,4,4,4-Heptafluorobutoxy)ethyl acetate
CID 131853147
1-[1-(1-Propoxypropoxy)propoxy]propan-1-ol, pentafluoropropionate
CID 91733774
(1-Acetyloxy-2,2,2-trifluoroethyl) acetate
CID 14469419
Bis(trifluoroacetic acid)ethylidene ester
CID 54473077
(1-Acetyloxy-2,2,3,3,3-pentafluoropropyl) acetate
CID 58963600
1,1-Dimethoxyethyl 2,2,2-trifluoroacetate
CID 85989240
Trimethoxymethyl 2,2-difluoroacetate
CID 87157139
Dipropoxymethyl 2,2,2-trifluoroacetate
CID 87157146
Diethoxymethyl 2,2,2-trifluoroacetate
CID 87157148
Triethoxymethyl 2,2,2-trifluoroacetate
CID 87157153
2,2-Dimethoxyethyl 2,2,2-trifluoroacetate
CID 87157157

Frequently Asked Questions

What is the IUPAC name of (1-acetyloxy-2,2-difluoroethyl) acetate?
The IUPAC name of (1-acetyloxy-2,2-difluoroethyl) acetate (CID 90880879) is (1-acetyloxy-2,2-difluoroethyl) acetate.
What is the SMILES notation for (1-acetyloxy-2,2-difluoroethyl) acetate?
The canonical SMILES for (1-acetyloxy-2,2-difluoroethyl) acetate is CC(=O)OC(OC(C)=O)C(F)F.
What is the InChIKey of (1-acetyloxy-2,2-difluoroethyl) acetate?
The InChIKey is BDKRWDTVPBQVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F2O4/c1-3(9)11-6(5(7)8)12-4(2)10/h5-6H,1-2H3.
What are the key properties of (1-acetyloxy-2,2-difluoroethyl) acetate?
(1-acetyloxy-2,2-difluoroethyl) acetate has a molecular weight of 182.12 g/mol, XLogP of 0.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetyloxy-2,2-difluoroethyl) acetate is sourced from PubChem (CID 90880879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).