ethyl (E)-2-benzyl-3-fluoroprop-2-enoate

C12H13FO2 — CID 13320079

IUPACethyl (E)-2-benzyl-3-fluoroprop-2-enoate
SMILESCCOC(=O)/C(=C/F)Cc1ccccc1
InChIInChI=1S/C12H13FO2/c1-2-15-12(14)11(9-13)8-10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3/b11-9+
InChIKeyHOPKWXQXAAXRFS-PKNBQFBNSA-N
MW208.23 g/mol
LogP2.65
Rot. Bonds4

About ethyl (E)-2-benzyl-3-fluoroprop-2-enoate

ethyl (E)-2-benzyl-3-fluoroprop-2-enoate (PubChem CID 13320079) has the molecular formula C12H13FO2 and a molecular weight of 208.23 g/mol. Its IUPAC name is ethyl (E)-2-benzyl-3-fluoroprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-benzyl-3-fluoroprop-2-enoate
PubChem CID13320079
Molecular FormulaC12H13FO2
Molecular Weight208.23 g/mol
Exact Mass208.09
IUPAC Nameethyl (E)-2-benzyl-3-fluoroprop-2-enoate
SMILESCCOC(=O)/C(=C/F)Cc1ccccc1
InChIInChI=1S/C12H13FO2/c1-2-15-12(14)11(9-13)8-10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3/b11-9+
InChIKeyHOPKWXQXAAXRFS-PKNBQFBNSA-N
XLogP2.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.23
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-benzyl-3-fluoroprop-2-enoate?
The IUPAC name of ethyl (E)-2-benzyl-3-fluoroprop-2-enoate (CID 13320079) is ethyl (E)-2-benzyl-3-fluoroprop-2-enoate.
What is the SMILES notation for ethyl (E)-2-benzyl-3-fluoroprop-2-enoate?
The canonical SMILES for ethyl (E)-2-benzyl-3-fluoroprop-2-enoate is CCOC(=O)/C(=C/F)Cc1ccccc1.
What is the InChIKey of ethyl (E)-2-benzyl-3-fluoroprop-2-enoate?
The InChIKey is HOPKWXQXAAXRFS-PKNBQFBNSA-N. The full InChI is InChI=1S/C12H13FO2/c1-2-15-12(14)11(9-13)8-10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3/b11-9+.
What are the key properties of ethyl (E)-2-benzyl-3-fluoroprop-2-enoate?
ethyl (E)-2-benzyl-3-fluoroprop-2-enoate has a molecular weight of 208.23 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-benzyl-3-fluoroprop-2-enoate is sourced from PubChem (CID 13320079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).