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

C13H16F2O3 — CID 14249550

IUPACethyl 2,2-difluoro-3-hydroxy-5-phenylpentanoate
SMILESCCOC(=O)C(C(CCC1=CC=CC=C1)O)(F)F
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
LogP2.90
Rot. Bonds7

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(C(CCC1=CC=CC=C1)O)(F)F
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
XLogP2.90
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity263

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.26
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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(C(CCC1=CC=CC=C1)O)(F)F.
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 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 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).