ethyl 4,4-difluoropentanoate

C7H12F2O2 — CID 12696174

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

About ethyl 4,4-difluoropentanoate

ethyl 4,4-difluoropentanoate (PubChem CID 12696174) has the molecular formula C7H12F2O2 and a molecular weight of 166.17 g/mol. Its IUPAC name is ethyl 4,4-difluoropentanoate.

Molecular Properties

Compound Nameethyl 4,4-difluoropentanoate
PubChem CID12696174
Molecular FormulaC7H12F2O2
Molecular Weight166.17 g/mol
Exact Mass166.08
IUPAC Nameethyl 4,4-difluoropentanoate
SMILESCCOC(=O)CCC(C)(F)F
InChIInChI=1S/C7H12F2O2/c1-3-11-6(10)4-5-7(2,8)9/h3-5H2,1-2H3
InChIKeyBMPDDDGLNXKZFD-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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Frequently Asked Questions

What is the IUPAC name of ethyl 4,4-difluoropentanoate?
The IUPAC name of ethyl 4,4-difluoropentanoate (CID 12696174) is ethyl 4,4-difluoropentanoate.
What is the SMILES notation for ethyl 4,4-difluoropentanoate?
The canonical SMILES for ethyl 4,4-difluoropentanoate is CCOC(=O)CCC(C)(F)F.
What is the InChIKey of ethyl 4,4-difluoropentanoate?
The InChIKey is BMPDDDGLNXKZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F2O2/c1-3-11-6(10)4-5-7(2,8)9/h3-5H2,1-2H3.
What are the key properties of ethyl 4,4-difluoropentanoate?
ethyl 4,4-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 4,4-difluoropentanoate is sourced from PubChem (CID 12696174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).