ethyl 2-[(4-acetylphenyl)methyl]-4,4,4-trifluoro-3-oxobutanoate

C15H15F3O4 — CID 10615301

IUPACethyl 2-[(4-acetylphenyl)methyl]-4,4,4-trifluoro-3-oxobutanoate
SMILESCCOC(=O)C(Cc1ccc(C(C)=O)cc1)C(=O)C(F)(F)F
InChIInChI=1S/C15H15F3O4/c1-3-22-14(21)12(13(20)15(16,17)18)8-10-4-6-11(7-5-10)9(2)19/h4-7,12H,3,8H2,1-2H3
InChIKeyANPQJCCPZRPUAE-UHFFFAOYSA-N
MW316.28 g/mol
LogP2.74
Rot. Bonds6

About ethyl 2-[(4-acetylphenyl)methyl]-4,4,4-trifluoro-3-oxobutanoate

ethyl 2-[(4-acetylphenyl)methyl]-4,4,4-trifluoro-3-oxobutanoate (PubChem CID 10615301) has the molecular formula C15H15F3O4 and a molecular weight of 316.28 g/mol. Its IUPAC name is ethyl 2-[(4-acetylphenyl)methyl]-4,4,4-trifluoro-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-[(4-acetylphenyl)methyl]-4,4,4-trifluoro-3-oxobutanoate
PubChem CID10615301
Molecular FormulaC15H15F3O4
Molecular Weight316.28 g/mol
Exact Mass316.09
IUPAC Nameethyl 2-[(4-acetylphenyl)methyl]-4,4,4-trifluoro-3-oxobutanoate
SMILESCCOC(=O)C(Cc1ccc(C(C)=O)cc1)C(=O)C(F)(F)F
InChIInChI=1S/C15H15F3O4/c1-3-22-14(21)12(13(20)15(16,17)18)8-10-4-6-11(7-5-10)9(2)19/h4-7,12H,3,8H2,1-2H3
InChIKeyANPQJCCPZRPUAE-UHFFFAOYSA-N
XLogP2.74
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.28
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-2-[(6-chloro-3-pyridinyl)methyl]-4,4,4-trifluoro-3-oxobutanoate
CID 125492005
ethyl (2R)-2-[(6-chloro-3-pyridinyl)methyl]-4,4,4-trifluoro-3-oxobutanoate
CID 125492004
3-ethoxy-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]propanoic acid
CID 103973539
ethyl 3-(4-acetylphenyl)-2-chloropropanoate
CID 19752452
ethyl 4,4,4-trifluoro-2-[2-(4-methylphenyl)-2-sulfanylideneethyl]-3-oxobutanoate
CID 54256491
ethyl (2S)-2-[(4-methylphenyl)methyl]-3-oxobutanoate
CID 30469853
diethyl 2-[(4-tert-butylphenyl)methyl]propanedioate
CID 15767037
ethyl 3-(4-acetylanilino)-2-benzyl-3-oxopropanoate
CID 2899809
(2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid
CID 879209
ethyl (2S)-2-[(5,6-dichloro-3-pyridinyl)methyl]-4,4,4-trifluoro-3-oxobutanoate
CID 125491695
diethyl 2-[(4-bromophenyl)methyl]propanedioate
CID 10860456
2-benzyl-3-ethoxy-3-oxopropanoic acid;ethane
CID 91542343

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-acetylphenyl)methyl]-4,4,4-trifluoro-3-oxobutanoate?
The IUPAC name of ethyl 2-[(4-acetylphenyl)methyl]-4,4,4-trifluoro-3-oxobutanoate (CID 10615301) is ethyl 2-[(4-acetylphenyl)methyl]-4,4,4-trifluoro-3-oxobutanoate.
What is the SMILES notation for ethyl 2-[(4-acetylphenyl)methyl]-4,4,4-trifluoro-3-oxobutanoate?
The canonical SMILES for ethyl 2-[(4-acetylphenyl)methyl]-4,4,4-trifluoro-3-oxobutanoate is CCOC(=O)C(Cc1ccc(C(C)=O)cc1)C(=O)C(F)(F)F.
What is the InChIKey of ethyl 2-[(4-acetylphenyl)methyl]-4,4,4-trifluoro-3-oxobutanoate?
The InChIKey is ANPQJCCPZRPUAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3O4/c1-3-22-14(21)12(13(20)15(16,17)18)8-10-4-6-11(7-5-10)9(2)19/h4-7,12H,3,8H2,1-2H3.
What are the key properties of ethyl 2-[(4-acetylphenyl)methyl]-4,4,4-trifluoro-3-oxobutanoate?
ethyl 2-[(4-acetylphenyl)methyl]-4,4,4-trifluoro-3-oxobutanoate has a molecular weight of 316.28 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-acetylphenyl)methyl]-4,4,4-trifluoro-3-oxobutanoate is sourced from PubChem (CID 10615301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).