ethyl 2-fluoro-2-methyl-4-oxo-4-phenylbutanoate

C13H15FO3 — CID 175710484

IUPACethyl 2-fluoro-2-methyl-4-oxo-4-phenylbutanoate
SMILESCCOC(=O)C(C)(F)CC(=O)c1ccccc1
InChIInChI=1S/C13H15FO3/c1-3-17-12(16)13(2,14)9-11(15)10-7-5-4-6-8-10/h4-8H,3,9H2,1-2H3
InChIKeyGMETYTPBCBKENR-UHFFFAOYSA-N
MW238.26 g/mol
LogP2.55
Rot. Bonds5

About ethyl 2-fluoro-2-methyl-4-oxo-4-phenylbutanoate

ethyl 2-fluoro-2-methyl-4-oxo-4-phenylbutanoate (PubChem CID 175710484) has the molecular formula C13H15FO3 and a molecular weight of 238.26 g/mol. Its IUPAC name is ethyl 2-fluoro-2-methyl-4-oxo-4-phenylbutanoate.

Molecular Properties

Compound Nameethyl 2-fluoro-2-methyl-4-oxo-4-phenylbutanoate
PubChem CID175710484
Molecular FormulaC13H15FO3
Molecular Weight238.26 g/mol
Exact Mass238.10
IUPAC Nameethyl 2-fluoro-2-methyl-4-oxo-4-phenylbutanoate
SMILESCCOC(=O)C(C)(F)CC(=O)c1ccccc1
InChIInChI=1S/C13H15FO3/c1-3-17-12(16)13(2,14)9-11(15)10-7-5-4-6-8-10/h4-8H,3,9H2,1-2H3
InChIKeyGMETYTPBCBKENR-UHFFFAOYSA-N
XLogP2.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-benzoyl-2,3,3,3-tetrafluoropropanoate
CID 15698185
ethyl 2-benzylsulfanyl-2-methyl-4-oxo-4-phenylbutanoate
CID 90937137
ethyl (2S)-2-bromo-2-methyl-3-oxo-3-phenylpropanoate
CID 101364316
ethyl (2S)-2-hydroxy-2-methyl-3-oxo-3-phenylpropanoate
CID 131869499
diethyl 2-formamido-2-phenacylpropanedioate
CID 23201600
3-amino-3-ethoxycarbonyl-2-methyl-5-oxo-5-phenylpentanoic acid
CID 70358131
ethyl (E,2S)-2-hydroxy-2-phenacylpent-3-enoate
CID 122395671
methyl 2,2-dimethyl-4-oxo-4-phenylbutanoate
CID 18948507
ethyl 2,2,3-trimethyl-4-oxo-4-phenylbutanoate
CID 101353023
3-amino-3-hydroxy-1-phenylbutan-1-one
CID 141444107
ethyl (3S)-3-benzamido-2,2-difluoro-3-hydroxypropanoate
CID 2303395
tert-butyl (2S)-2-acetyl-2-fluoro-4-oxo-4-phenylbutanoate
CID 134947277

Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-2-methyl-4-oxo-4-phenylbutanoate?
The IUPAC name of ethyl 2-fluoro-2-methyl-4-oxo-4-phenylbutanoate (CID 175710484) is ethyl 2-fluoro-2-methyl-4-oxo-4-phenylbutanoate.
What is the SMILES notation for ethyl 2-fluoro-2-methyl-4-oxo-4-phenylbutanoate?
The canonical SMILES for ethyl 2-fluoro-2-methyl-4-oxo-4-phenylbutanoate is CCOC(=O)C(C)(F)CC(=O)c1ccccc1.
What is the InChIKey of ethyl 2-fluoro-2-methyl-4-oxo-4-phenylbutanoate?
The InChIKey is GMETYTPBCBKENR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO3/c1-3-17-12(16)13(2,14)9-11(15)10-7-5-4-6-8-10/h4-8H,3,9H2,1-2H3.
What are the key properties of ethyl 2-fluoro-2-methyl-4-oxo-4-phenylbutanoate?
ethyl 2-fluoro-2-methyl-4-oxo-4-phenylbutanoate has a molecular weight of 238.26 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-2-methyl-4-oxo-4-phenylbutanoate is sourced from PubChem (CID 175710484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).