ethyl 4,4,5,5-tetrafluoro-3-hydroxy-3-phenylpentanoate

C13H14F4O3 — CID 2853155

IUPACethyl 4,4,5,5-tetrafluoro-3-hydroxy-3-phenylpentanoate
SMILESCCOC(=O)CC(O)(c1ccccc1)C(F)(F)C(F)F
InChIInChI=1S/C13H14F4O3/c1-2-20-10(18)8-12(19,13(16,17)11(14)15)9-6-4-3-5-7-9/h3-7,11,19H,2,8H2,1H3
InChIKeyOPRWXZJDJKVTRC-UHFFFAOYSA-N
MW294.24 g/mol
LogP2.73
Rot. Bonds6

About ethyl 4,4,5,5-tetrafluoro-3-hydroxy-3-phenylpentanoate

ethyl 4,4,5,5-tetrafluoro-3-hydroxy-3-phenylpentanoate (PubChem CID 2853155) has the molecular formula C13H14F4O3 and a molecular weight of 294.24 g/mol. Its IUPAC name is ethyl 4,4,5,5-tetrafluoro-3-hydroxy-3-phenylpentanoate.

Molecular Properties

Compound Nameethyl 4,4,5,5-tetrafluoro-3-hydroxy-3-phenylpentanoate
PubChem CID2853155
Molecular FormulaC13H14F4O3
Molecular Weight294.24 g/mol
Exact Mass294.09
IUPAC Nameethyl 4,4,5,5-tetrafluoro-3-hydroxy-3-phenylpentanoate
SMILESCCOC(=O)CC(O)(c1ccccc1)C(F)(F)C(F)F
InChIInChI=1S/C13H14F4O3/c1-2-20-10(18)8-12(19,13(16,17)11(14)15)9-6-4-3-5-7-9/h3-7,11,19H,2,8H2,1H3
InChIKeyOPRWXZJDJKVTRC-UHFFFAOYSA-N
XLogP2.73
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.24
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze ethyl 4,4,5,5-tetrafluoro-3-hydroxy-3-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 4,4,5,5-tetrafluoro-3-hydroxy-3-phenylpentanoate?
The IUPAC name of ethyl 4,4,5,5-tetrafluoro-3-hydroxy-3-phenylpentanoate (CID 2853155) is ethyl 4,4,5,5-tetrafluoro-3-hydroxy-3-phenylpentanoate.
What is the SMILES notation for ethyl 4,4,5,5-tetrafluoro-3-hydroxy-3-phenylpentanoate?
The canonical SMILES for ethyl 4,4,5,5-tetrafluoro-3-hydroxy-3-phenylpentanoate is CCOC(=O)CC(O)(c1ccccc1)C(F)(F)C(F)F.
What is the InChIKey of ethyl 4,4,5,5-tetrafluoro-3-hydroxy-3-phenylpentanoate?
The InChIKey is OPRWXZJDJKVTRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F4O3/c1-2-20-10(18)8-12(19,13(16,17)11(14)15)9-6-4-3-5-7-9/h3-7,11,19H,2,8H2,1H3.
What are the key properties of ethyl 4,4,5,5-tetrafluoro-3-hydroxy-3-phenylpentanoate?
ethyl 4,4,5,5-tetrafluoro-3-hydroxy-3-phenylpentanoate has a molecular weight of 294.24 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4,5,5-tetrafluoro-3-hydroxy-3-phenylpentanoate is sourced from PubChem (CID 2853155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).