ethyl 2,2-difluoropentanoate

C7H12F2O2 — CID 15135339

IUPACethyl 2,2-difluoropentanoate
SMILESCCCC(F)(F)C(=O)OCC
InChIInChI=1S/C7H12F2O2/c1-3-5-7(8,9)6(10)11-4-2/h3-5H2,1-2H3
InChIKeyDTSUJYXUELDNPL-UHFFFAOYSA-N
MW166.17 g/mol
LogP1.98
Rot. Bonds4

About ethyl 2,2-difluoropentanoate

ethyl 2,2-difluoropentanoate (PubChem CID 15135339) has the molecular formula C7H12F2O2 and a molecular weight of 166.17 g/mol. Its IUPAC name is ethyl 2,2-difluoropentanoate.

Molecular Properties

Compound Nameethyl 2,2-difluoropentanoate
PubChem CID15135339
Molecular FormulaC7H12F2O2
Molecular Weight166.17 g/mol
Exact Mass166.08
IUPAC Nameethyl 2,2-difluoropentanoate
SMILESCCCC(F)(F)C(=O)OCC
InChIInChI=1S/C7H12F2O2/c1-3-5-7(8,9)6(10)11-4-2/h3-5H2,1-2H3
InChIKeyDTSUJYXUELDNPL-UHFFFAOYSA-N
XLogP1.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.17
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Ethyl valerate
CID 10882
Ethyl perfluoropentanoate
CID 526456
Ethyl 4,4,4-Trifluorobutyrate
CID 2733273
Ethyl 2,2-difluorohexanoate
CID 10464909
Butyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 137079
Hexyl heptafluorobutanoate
CID 526452
2,2,2-Trifluoroethyl butanoate
CID 193290
Ethyl 3,3-difluorobutyrate
CID 12617117
2,2,3,3,4,4,4-Heptafluorobutyl butanoate
CID 75360841
Ethyl 4,4,5,5,6,6,6-heptafluorohexanoate
CID 71774686
Ethyl 3,3,4,4,5,5,5-heptafluoropentanoate
CID 89300914
2-Fluoroethyl 5-fluorohexanoate
CID 44672

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoropentanoate?
The IUPAC name of ethyl 2,2-difluoropentanoate (CID 15135339) is ethyl 2,2-difluoropentanoate.
What is the SMILES notation for ethyl 2,2-difluoropentanoate?
The canonical SMILES for ethyl 2,2-difluoropentanoate is CCCC(F)(F)C(=O)OCC.
What is the InChIKey of ethyl 2,2-difluoropentanoate?
The InChIKey is DTSUJYXUELDNPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F2O2/c1-3-5-7(8,9)6(10)11-4-2/h3-5H2,1-2H3.
What are the key properties of ethyl 2,2-difluoropentanoate?
ethyl 2,2-difluoropentanoate has a molecular weight of 166.17 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoropentanoate is sourced from PubChem (CID 15135339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).