ethyl 2,2-difluoro-4-phenylpent-4-enoate

C13H14F2O2 — CID 166658571

IUPACethyl 2,2-difluoro-4-phenylpent-4-enoate
SMILESC=C(CC(F)(F)C(=O)OCC)c1ccccc1
InChIInChI=1S/C13H14F2O2/c1-3-17-12(16)13(14,15)9-10(2)11-7-5-4-6-8-11/h4-8H,2-3,9H2,1H3
InChIKeyVFBYOHUSJOIKNL-UHFFFAOYSA-N
MW240.25 g/mol
LogP3.29
Rot. Bonds5

About ethyl 2,2-difluoro-4-phenylpent-4-enoate

ethyl 2,2-difluoro-4-phenylpent-4-enoate (PubChem CID 166658571) has the molecular formula C13H14F2O2 and a molecular weight of 240.25 g/mol. Its IUPAC name is ethyl 2,2-difluoro-4-phenylpent-4-enoate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-4-phenylpent-4-enoate
PubChem CID166658571
Molecular FormulaC13H14F2O2
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Nameethyl 2,2-difluoro-4-phenylpent-4-enoate
SMILESC=C(CC(F)(F)C(=O)OCC)c1ccccc1
InChIInChI=1S/C13H14F2O2/c1-3-17-12(16)13(14,15)9-10(2)11-7-5-4-6-8-11/h4-8H,2-3,9H2,1H3
InChIKeyVFBYOHUSJOIKNL-UHFFFAOYSA-N
XLogP3.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-4-phenylpent-4-enoate?
The IUPAC name of ethyl 2,2-difluoro-4-phenylpent-4-enoate (CID 166658571) is ethyl 2,2-difluoro-4-phenylpent-4-enoate.
What is the SMILES notation for ethyl 2,2-difluoro-4-phenylpent-4-enoate?
The canonical SMILES for ethyl 2,2-difluoro-4-phenylpent-4-enoate is C=C(CC(F)(F)C(=O)OCC)c1ccccc1.
What is the InChIKey of ethyl 2,2-difluoro-4-phenylpent-4-enoate?
The InChIKey is VFBYOHUSJOIKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2O2/c1-3-17-12(16)13(14,15)9-10(2)11-7-5-4-6-8-11/h4-8H,2-3,9H2,1H3.
What are the key properties of ethyl 2,2-difluoro-4-phenylpent-4-enoate?
ethyl 2,2-difluoro-4-phenylpent-4-enoate has a molecular weight of 240.25 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-4-phenylpent-4-enoate is sourced from PubChem (CID 166658571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).