ethyl 2-benzyl-2-fluorobut-3-enoate

C13H15FO2 — CID 71480711

IUPACethyl 2-benzyl-2-fluorobut-3-enoate
SMILESC=CC(F)(Cc1ccccc1)C(=O)OCC
InChIInChI=1S/C13H15FO2/c1-3-13(14,12(15)16-4-2)10-11-8-6-5-7-9-11/h3,5-9H,1,4,10H2,2H3
InChIKeyYQVLFFRJKATXPA-UHFFFAOYSA-N
MW222.26 g/mol
LogP2.69
Rot. Bonds5

About ethyl 2-benzyl-2-fluorobut-3-enoate

ethyl 2-benzyl-2-fluorobut-3-enoate (PubChem CID 71480711) has the molecular formula C13H15FO2 and a molecular weight of 222.26 g/mol. Its IUPAC name is ethyl 2-benzyl-2-fluorobut-3-enoate.

Molecular Properties

Compound Nameethyl 2-benzyl-2-fluorobut-3-enoate
PubChem CID71480711
Molecular FormulaC13H15FO2
Molecular Weight222.26 g/mol
Exact Mass222.11
IUPAC Nameethyl 2-benzyl-2-fluorobut-3-enoate
SMILESC=CC(F)(Cc1ccccc1)C(=O)OCC
InChIInChI=1S/C13H15FO2/c1-3-13(14,12(15)16-4-2)10-11-8-6-5-7-9-11/h3,5-9H,1,4,10H2,2H3
InChIKeyYQVLFFRJKATXPA-UHFFFAOYSA-N
XLogP2.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzyl-2-fluorobut-3-enoate?
The IUPAC name of ethyl 2-benzyl-2-fluorobut-3-enoate (CID 71480711) is ethyl 2-benzyl-2-fluorobut-3-enoate.
What is the SMILES notation for ethyl 2-benzyl-2-fluorobut-3-enoate?
The canonical SMILES for ethyl 2-benzyl-2-fluorobut-3-enoate is C=CC(F)(Cc1ccccc1)C(=O)OCC.
What is the InChIKey of ethyl 2-benzyl-2-fluorobut-3-enoate?
The InChIKey is YQVLFFRJKATXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO2/c1-3-13(14,12(15)16-4-2)10-11-8-6-5-7-9-11/h3,5-9H,1,4,10H2,2H3.
What are the key properties of ethyl 2-benzyl-2-fluorobut-3-enoate?
ethyl 2-benzyl-2-fluorobut-3-enoate has a molecular weight of 222.26 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzyl-2-fluorobut-3-enoate is sourced from PubChem (CID 71480711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).