ethyl 4-(2-fluoroprop-2-enoyl)benzoate

C12H11FO3 — CID 11253028

IUPACethyl 4-(2-fluoroprop-2-enoyl)benzoate
SMILESC=C(F)C(=O)c1ccc(C(=O)OCC)cc1
InChIInChI=1S/C12H11FO3/c1-3-16-12(15)10-6-4-9(5-7-10)11(14)8(2)13/h4-7H,2-3H2,1H3
InChIKeyMNUPTCYGZUBCDN-UHFFFAOYSA-N
MW222.21 g/mol
LogP2.53
Rot. Bonds4

About ethyl 4-(2-fluoroprop-2-enoyl)benzoate

ethyl 4-(2-fluoroprop-2-enoyl)benzoate (PubChem CID 11253028) has the molecular formula C12H11FO3 and a molecular weight of 222.21 g/mol. Its IUPAC name is ethyl 4-(2-fluoroprop-2-enoyl)benzoate.

Molecular Properties

Compound Nameethyl 4-(2-fluoroprop-2-enoyl)benzoate
PubChem CID11253028
Molecular FormulaC12H11FO3
Molecular Weight222.21 g/mol
Exact Mass222.07
IUPAC Nameethyl 4-(2-fluoroprop-2-enoyl)benzoate
SMILESC=C(F)C(=O)c1ccc(C(=O)OCC)cc1
InChIInChI=1S/C12H11FO3/c1-3-16-12(15)10-6-4-9(5-7-10)11(14)8(2)13/h4-7H,2-3H2,1H3
InChIKeyMNUPTCYGZUBCDN-UHFFFAOYSA-N
XLogP2.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-(2-fluoroprop-2-enoyl)benzoate?
The IUPAC name of ethyl 4-(2-fluoroprop-2-enoyl)benzoate (CID 11253028) is ethyl 4-(2-fluoroprop-2-enoyl)benzoate.
What is the SMILES notation for ethyl 4-(2-fluoroprop-2-enoyl)benzoate?
The canonical SMILES for ethyl 4-(2-fluoroprop-2-enoyl)benzoate is C=C(F)C(=O)c1ccc(C(=O)OCC)cc1.
What is the InChIKey of ethyl 4-(2-fluoroprop-2-enoyl)benzoate?
The InChIKey is MNUPTCYGZUBCDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FO3/c1-3-16-12(15)10-6-4-9(5-7-10)11(14)8(2)13/h4-7H,2-3H2,1H3.
What are the key properties of ethyl 4-(2-fluoroprop-2-enoyl)benzoate?
ethyl 4-(2-fluoroprop-2-enoyl)benzoate has a molecular weight of 222.21 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-fluoroprop-2-enoyl)benzoate is sourced from PubChem (CID 11253028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).