ethyl 2,2-difluoro-3-hydroxy-5-phenylpentanoate

C13H16F2O3 — CID 14249550

IUPACethyl 2,2-difluoro-3-hydroxy-5-phenylpentanoate
SMILESCCOC(=O)C(F)(F)C(O)CCc1ccccc1
InChIInChI=1S/C13H16F2O3/c1-2-18-12(17)13(14,15)11(16)9-8-10-6-4-3-5-7-10/h3-7,11,16H,2,8-9H2,1H3
InChIKeyUDJGURMROHPTIB-UHFFFAOYSA-N
MW258.26 g/mol
LogP2.18
Rot. Bonds6

About ethyl 2,2-difluoro-3-hydroxy-5-phenylpentanoate

ethyl 2,2-difluoro-3-hydroxy-5-phenylpentanoate (PubChem CID 14249550) has the molecular formula C13H16F2O3 and a molecular weight of 258.26 g/mol. Its IUPAC name is ethyl 2,2-difluoro-3-hydroxy-5-phenylpentanoate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-3-hydroxy-5-phenylpentanoate
PubChem CID14249550
Molecular FormulaC13H16F2O3
Molecular Weight258.26 g/mol
Exact Mass258.11
IUPAC Nameethyl 2,2-difluoro-3-hydroxy-5-phenylpentanoate
SMILESCCOC(=O)C(F)(F)C(O)CCc1ccccc1
InChIInChI=1S/C13H16F2O3/c1-2-18-12(17)13(14,15)11(16)9-8-10-6-4-3-5-7-10/h3-7,11,16H,2,8-9H2,1H3
InChIKeyUDJGURMROHPTIB-UHFFFAOYSA-N
XLogP2.18
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.26
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl 2,2-difluoro-3-hydroxy-5-phenylpentanoate 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-hydroxy-5-phenylpentanoate?
The IUPAC name of ethyl 2,2-difluoro-3-hydroxy-5-phenylpentanoate (CID 14249550) is ethyl 2,2-difluoro-3-hydroxy-5-phenylpentanoate.
What is the SMILES notation for ethyl 2,2-difluoro-3-hydroxy-5-phenylpentanoate?
The canonical SMILES for ethyl 2,2-difluoro-3-hydroxy-5-phenylpentanoate is CCOC(=O)C(F)(F)C(O)CCc1ccccc1.
What is the InChIKey of ethyl 2,2-difluoro-3-hydroxy-5-phenylpentanoate?
The InChIKey is UDJGURMROHPTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O3/c1-2-18-12(17)13(14,15)11(16)9-8-10-6-4-3-5-7-10/h3-7,11,16H,2,8-9H2,1H3.
What are the key properties of ethyl 2,2-difluoro-3-hydroxy-5-phenylpentanoate?
ethyl 2,2-difluoro-3-hydroxy-5-phenylpentanoate has a molecular weight of 258.26 g/mol, XLogP of 2.18, 6 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-hydroxy-5-phenylpentanoate is sourced from PubChem (CID 14249550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).