ethyl 3-fluoro-3-phenylpropanoate

C11H13FO2 — CID 12566377

IUPACethyl 3-fluoro-3-phenylpropanoate
SMILESCCOC(=O)CC(F)c1ccccc1
InChIInChI=1S/C11H13FO2/c1-2-14-11(13)8-10(12)9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3
InChIKeyBCLAZJYJFNWGQF-UHFFFAOYSA-N
MW196.22 g/mol
LogP2.65
Rot. Bonds4

About ethyl 3-fluoro-3-phenylpropanoate

ethyl 3-fluoro-3-phenylpropanoate (PubChem CID 12566377) has the molecular formula C11H13FO2 and a molecular weight of 196.22 g/mol. Its IUPAC name is ethyl 3-fluoro-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 3-fluoro-3-phenylpropanoate
PubChem CID12566377
Molecular FormulaC11H13FO2
Molecular Weight196.22 g/mol
Exact Mass196.09
IUPAC Nameethyl 3-fluoro-3-phenylpropanoate
SMILESCCOC(=O)CC(F)c1ccccc1
InChIInChI=1S/C11H13FO2/c1-2-14-11(13)8-10(12)9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3
InChIKeyBCLAZJYJFNWGQF-UHFFFAOYSA-N
XLogP2.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.22
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-fluoro-3-phenylpropanoate?
The IUPAC name of ethyl 3-fluoro-3-phenylpropanoate (CID 12566377) is ethyl 3-fluoro-3-phenylpropanoate.
What is the SMILES notation for ethyl 3-fluoro-3-phenylpropanoate?
The canonical SMILES for ethyl 3-fluoro-3-phenylpropanoate is CCOC(=O)CC(F)c1ccccc1.
What is the InChIKey of ethyl 3-fluoro-3-phenylpropanoate?
The InChIKey is BCLAZJYJFNWGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FO2/c1-2-14-11(13)8-10(12)9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3.
What are the key properties of ethyl 3-fluoro-3-phenylpropanoate?
ethyl 3-fluoro-3-phenylpropanoate has a molecular weight of 196.22 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 3-fluoro-3-phenylpropanoate is sourced from PubChem (CID 12566377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).