ethyl 3,3-difluorobutanoate

C6H10F2O2 — CID 12617117

IUPACethyl 3,3-difluorobutanoate
SMILESCCOC(=O)CC(C)(F)F
InChIInChI=1S/C6H10F2O2/c1-3-10-5(9)4-6(2,7)8/h3-4H2,1-2H3
InChIKeyJSMRUPPAFDYIRD-UHFFFAOYSA-N
MW152.14 g/mol
LogP1.59
Rot. Bonds3

About ethyl 3,3-difluorobutanoate

ethyl 3,3-difluorobutanoate (PubChem CID 12617117) has the molecular formula C6H10F2O2 and a molecular weight of 152.14 g/mol. Its IUPAC name is ethyl 3,3-difluorobutanoate.

Molecular Properties

Compound Nameethyl 3,3-difluorobutanoate
PubChem CID12617117
Molecular FormulaC6H10F2O2
Molecular Weight152.14 g/mol
Exact Mass152.06
IUPAC Nameethyl 3,3-difluorobutanoate
SMILESCCOC(=O)CC(C)(F)F
InChIInChI=1S/C6H10F2O2/c1-3-10-5(9)4-6(2,7)8/h3-4H2,1-2H3
InChIKeyJSMRUPPAFDYIRD-UHFFFAOYSA-N
XLogP1.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.14
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-difluorobutanoate?
The IUPAC name of ethyl 3,3-difluorobutanoate (CID 12617117) is ethyl 3,3-difluorobutanoate.
What is the SMILES notation for ethyl 3,3-difluorobutanoate?
The canonical SMILES for ethyl 3,3-difluorobutanoate is CCOC(=O)CC(C)(F)F.
What is the InChIKey of ethyl 3,3-difluorobutanoate?
The InChIKey is JSMRUPPAFDYIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10F2O2/c1-3-10-5(9)4-6(2,7)8/h3-4H2,1-2H3.
What are the key properties of ethyl 3,3-difluorobutanoate?
ethyl 3,3-difluorobutanoate has a molecular weight of 152.14 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-difluorobutanoate is sourced from PubChem (CID 12617117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).