ethyl 2-fluoro-4-phenylbutanoate

C12H15FO2 — CID 15709369

IUPACethyl 2-fluoro-4-phenylbutanoate
SMILESCCOC(=O)C(F)CCc1ccccc1
InChIInChI=1S/C12H15FO2/c1-2-15-12(14)11(13)9-8-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3
InChIKeyIHJKPYPXGVVBOP-UHFFFAOYSA-N
MW210.25 g/mol
LogP2.52
Rot. Bonds5

About ethyl 2-fluoro-4-phenylbutanoate

ethyl 2-fluoro-4-phenylbutanoate (PubChem CID 15709369) has the molecular formula C12H15FO2 and a molecular weight of 210.25 g/mol. Its IUPAC name is ethyl 2-fluoro-4-phenylbutanoate.

Molecular Properties

Compound Nameethyl 2-fluoro-4-phenylbutanoate
PubChem CID15709369
Molecular FormulaC12H15FO2
Molecular Weight210.25 g/mol
Exact Mass210.11
IUPAC Nameethyl 2-fluoro-4-phenylbutanoate
SMILESCCOC(=O)C(F)CCc1ccccc1
InChIInChI=1S/C12H15FO2/c1-2-15-12(14)11(13)9-8-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3
InChIKeyIHJKPYPXGVVBOP-UHFFFAOYSA-N
XLogP2.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.25
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-4-phenylbutanoate?
The IUPAC name of ethyl 2-fluoro-4-phenylbutanoate (CID 15709369) is ethyl 2-fluoro-4-phenylbutanoate.
What is the SMILES notation for ethyl 2-fluoro-4-phenylbutanoate?
The canonical SMILES for ethyl 2-fluoro-4-phenylbutanoate is CCOC(=O)C(F)CCc1ccccc1.
What is the InChIKey of ethyl 2-fluoro-4-phenylbutanoate?
The InChIKey is IHJKPYPXGVVBOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO2/c1-2-15-12(14)11(13)9-8-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3.
What are the key properties of ethyl 2-fluoro-4-phenylbutanoate?
ethyl 2-fluoro-4-phenylbutanoate has a molecular weight of 210.25 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-4-phenylbutanoate is sourced from PubChem (CID 15709369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).