ethyl 2,2-difluoro-3-hydroxyhexanoate

C8H14F2O3 — CID 15313761

IUPACethyl 2,2-difluoro-3-hydroxyhexanoate
SMILESCCCC(O)C(F)(F)C(=O)OCC
InChIInChI=1S/C8H14F2O3/c1-3-5-6(11)8(9,10)7(12)13-4-2/h6,11H,3-5H2,1-2H3
InChIKeyNUOZKBCLQMTSRN-UHFFFAOYSA-N
MW196.19 g/mol
LogP1.35
Rot. Bonds5

About ethyl 2,2-difluoro-3-hydroxyhexanoate

ethyl 2,2-difluoro-3-hydroxyhexanoate (PubChem CID 15313761) has the molecular formula C8H14F2O3 and a molecular weight of 196.19 g/mol. Its IUPAC name is ethyl 2,2-difluoro-3-hydroxyhexanoate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-3-hydroxyhexanoate
PubChem CID15313761
Molecular FormulaC8H14F2O3
Molecular Weight196.19 g/mol
Exact Mass196.09
IUPAC Nameethyl 2,2-difluoro-3-hydroxyhexanoate
SMILESCCCC(O)C(F)(F)C(=O)OCC
InChIInChI=1S/C8H14F2O3/c1-3-5-6(11)8(9,10)7(12)13-4-2/h6,11H,3-5H2,1-2H3
InChIKeyNUOZKBCLQMTSRN-UHFFFAOYSA-N
XLogP1.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.19
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl 2,2-difluoro-3-hydroxyhexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-3-hydroxyhexanoate?
The IUPAC name of ethyl 2,2-difluoro-3-hydroxyhexanoate (CID 15313761) is ethyl 2,2-difluoro-3-hydroxyhexanoate.
What is the SMILES notation for ethyl 2,2-difluoro-3-hydroxyhexanoate?
The canonical SMILES for ethyl 2,2-difluoro-3-hydroxyhexanoate is CCCC(O)C(F)(F)C(=O)OCC.
What is the InChIKey of ethyl 2,2-difluoro-3-hydroxyhexanoate?
The InChIKey is NUOZKBCLQMTSRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F2O3/c1-3-5-6(11)8(9,10)7(12)13-4-2/h6,11H,3-5H2,1-2H3.
What are the key properties of ethyl 2,2-difluoro-3-hydroxyhexanoate?
ethyl 2,2-difluoro-3-hydroxyhexanoate has a molecular weight of 196.19 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-3-hydroxyhexanoate is sourced from PubChem (CID 15313761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).