ethyl 2-(3-fluorophenyl)-2-hydroxybutanoate

C12H15FO3 — CID 114872880

IUPACethyl 2-(3-fluorophenyl)-2-hydroxybutanoate
SMILESCCOC(=O)C(O)(CC)c1cccc(F)c1
InChIInChI=1S/C12H15FO3/c1-3-12(15,11(14)16-4-2)9-6-5-7-10(13)8-9/h5-8,15H,3-4H2,1-2H3
InChIKeyJENCJEKLNQBSQO-UHFFFAOYSA-N
MW226.25 g/mol
LogP1.99
Rot. Bonds4

About ethyl 2-(3-fluorophenyl)-2-hydroxybutanoate

ethyl 2-(3-fluorophenyl)-2-hydroxybutanoate (PubChem CID 114872880) has the molecular formula C12H15FO3 and a molecular weight of 226.25 g/mol. Its IUPAC name is ethyl 2-(3-fluorophenyl)-2-hydroxybutanoate.

Molecular Properties

Compound Nameethyl 2-(3-fluorophenyl)-2-hydroxybutanoate
PubChem CID114872880
Molecular FormulaC12H15FO3
Molecular Weight226.25 g/mol
Exact Mass226.10
IUPAC Nameethyl 2-(3-fluorophenyl)-2-hydroxybutanoate
SMILESCCOC(=O)C(O)(CC)c1cccc(F)c1
InChIInChI=1S/C12H15FO3/c1-3-12(15,11(14)16-4-2)9-6-5-7-10(13)8-9/h5-8,15H,3-4H2,1-2H3
InChIKeyJENCJEKLNQBSQO-UHFFFAOYSA-N
XLogP1.99
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.25
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

diethyl 2-ethyl-2-(3-fluorophenyl)propanedioate
CID 103973181
ethyl 2-hydroxy-2-(4-hydroxyphenyl)butanoate
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ethyl 2-fluoro-3-(3-fluorophenyl)-3-hydroxybutanoate
CID 79367020
diethyl 2-[1-(3-fluorophenyl)-1-hydroxyethyl]propanedioate
CID 62395295
ethyl 2-(4-bromophenyl)-2-hydroxybutanoate
CID 62215036
ethyl 3-(diethylamino)-3-(3-fluorophenyl)pentanoate
CID 114873026
ethyl 2-(aminomethyl)-2-(3-fluorophenyl)-6-hydroxyhexanoate
CID 106490298
ethyl 2-(aminomethyl)-2-(3-fluorophenyl)-4-methylsulfonylbutanoate
CID 106490287
ethyl 2-(aminomethyl)-4-cyclopropyl-2-(3-fluorophenyl)butanoate
CID 106490280
ethyl 2-(cyclopentylamino)-2-(3-fluorophenyl)butanoate
CID 114871991
ethyl 2-(3-fluorophenyl)-2-piperazin-1-ylpropanoate
CID 61002608
(E)-5-chloro-2-ethoxycarbonyl-2-(3-fluorophenyl)pent-4-enoic acid
CID 107902577

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-fluorophenyl)-2-hydroxybutanoate?
The IUPAC name of ethyl 2-(3-fluorophenyl)-2-hydroxybutanoate (CID 114872880) is ethyl 2-(3-fluorophenyl)-2-hydroxybutanoate.
What is the SMILES notation for ethyl 2-(3-fluorophenyl)-2-hydroxybutanoate?
The canonical SMILES for ethyl 2-(3-fluorophenyl)-2-hydroxybutanoate is CCOC(=O)C(O)(CC)c1cccc(F)c1.
What is the InChIKey of ethyl 2-(3-fluorophenyl)-2-hydroxybutanoate?
The InChIKey is JENCJEKLNQBSQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO3/c1-3-12(15,11(14)16-4-2)9-6-5-7-10(13)8-9/h5-8,15H,3-4H2,1-2H3.
What are the key properties of ethyl 2-(3-fluorophenyl)-2-hydroxybutanoate?
ethyl 2-(3-fluorophenyl)-2-hydroxybutanoate has a molecular weight of 226.25 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-fluorophenyl)-2-hydroxybutanoate is sourced from PubChem (CID 114872880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).