ethyl 4-fluoro-3-phenylbutanoate

C12H15FO2 — CID 121436006

IUPACethyl 4-fluoro-3-phenylbutanoate
SMILESCCOC(=O)CC(CF)c1ccccc1
InChIInChI=1S/C12H15FO2/c1-2-15-12(14)8-11(9-13)10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3
InChIKeyAQRVVSYBRVFZCK-UHFFFAOYSA-N
MW210.25 g/mol
LogP2.69
Rot. Bonds5

About ethyl 4-fluoro-3-phenylbutanoate

ethyl 4-fluoro-3-phenylbutanoate (PubChem CID 121436006) has the molecular formula C12H15FO2 and a molecular weight of 210.25 g/mol. Its IUPAC name is ethyl 4-fluoro-3-phenylbutanoate.

Molecular Properties

Compound Nameethyl 4-fluoro-3-phenylbutanoate
PubChem CID121436006
Molecular FormulaC12H15FO2
Molecular Weight210.25 g/mol
Exact Mass210.11
IUPAC Nameethyl 4-fluoro-3-phenylbutanoate
SMILESCCOC(=O)CC(CF)c1ccccc1
InChIInChI=1S/C12H15FO2/c1-2-15-12(14)8-11(9-13)10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3
InChIKeyAQRVVSYBRVFZCK-UHFFFAOYSA-N
XLogP2.69
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 ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze ethyl 4-fluoro-3-phenylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-5-ethoxy-5-oxo-3-phenylpentanoate
CID 71354440
5-ethoxy-5-oxo-3-phenylpentanoate
CID 71341671
ethyl (3S)-3-hydroxy-3-phenylpropanoate
CID 853697
ethyl 3-phenylhex-5-enoate
CID 11481375
ethyl (3S)-6-amino-3-phenylhexanoate
CID 70000941
ethyl 6-amino-3-phenylhexanoate;hydrochloride
CID 18322859
ethyl 4-(carbamoylamino)-3-phenylbutanoate
CID 174939908
ethyl 4-diethoxyphosphoryl-3-phenylbutanoate
CID 50906118
(4R)-5-fluoro-4-phenylpentan-2-one
CID 101477163
ethoxy-(4-ethoxy-4-oxo-2-phenylbutyl)phosphinic acid
CID 54223800
ethyl (3R,5S)-3,5-dihydroxy-5-phenylpentanoate
CID 23239477
ethyl (4S,6R)-6-hydroxy-4-phenylheptanoate
CID 10944846

Frequently Asked Questions

What is the IUPAC name of ethyl 4-fluoro-3-phenylbutanoate?
The IUPAC name of ethyl 4-fluoro-3-phenylbutanoate (CID 121436006) is ethyl 4-fluoro-3-phenylbutanoate.
What is the SMILES notation for ethyl 4-fluoro-3-phenylbutanoate?
The canonical SMILES for ethyl 4-fluoro-3-phenylbutanoate is CCOC(=O)CC(CF)c1ccccc1.
What is the InChIKey of ethyl 4-fluoro-3-phenylbutanoate?
The InChIKey is AQRVVSYBRVFZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO2/c1-2-15-12(14)8-11(9-13)10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3.
What are the key properties of ethyl 4-fluoro-3-phenylbutanoate?
ethyl 4-fluoro-3-phenylbutanoate has a molecular weight of 210.25 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 4-fluoro-3-phenylbutanoate is sourced from PubChem (CID 121436006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).