ethyl 5-[2,4-bis(trifluoromethyl)phenyl]-5-oxopentanoate

C15H14F6O3 — CID 146008654

IUPACethyl 5-[2,4-bis(trifluoromethyl)phenyl]-5-oxopentanoate
SMILESCCOC(=O)CCCC(=O)c1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C15H14F6O3/c1-2-24-13(23)5-3-4-12(22)10-7-6-9(14(16,17)18)8-11(10)15(19,20)21/h6-8H,2-5H2,1H3
InChIKeySJTRJJPBRMLGKX-UHFFFAOYSA-N
MW356.26 g/mol
LogP4.64
Rot. Bonds6

About ethyl 5-[2,4-bis(trifluoromethyl)phenyl]-5-oxopentanoate

ethyl 5-[2,4-bis(trifluoromethyl)phenyl]-5-oxopentanoate (PubChem CID 146008654) has the molecular formula C15H14F6O3 and a molecular weight of 356.26 g/mol. Its IUPAC name is ethyl 5-[2,4-bis(trifluoromethyl)phenyl]-5-oxopentanoate.

Molecular Properties

Compound Nameethyl 5-[2,4-bis(trifluoromethyl)phenyl]-5-oxopentanoate
PubChem CID146008654
Molecular FormulaC15H14F6O3
Molecular Weight356.26 g/mol
Exact Mass356.08
IUPAC Nameethyl 5-[2,4-bis(trifluoromethyl)phenyl]-5-oxopentanoate
SMILESCCOC(=O)CCCC(=O)c1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C15H14F6O3/c1-2-24-13(23)5-3-4-12(22)10-7-6-9(14(16,17)18)8-11(10)15(19,20)21/h6-8H,2-5H2,1H3
InChIKeySJTRJJPBRMLGKX-UHFFFAOYSA-N
XLogP4.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[2,4-bis(trifluoromethyl)phenyl]-4-oxobutanoate
CID 146008638
ethyl 6-oxo-6-[4-(trifluoromethyl)phenyl]hexanoate
CID 24727520
ethyl 6-[4-(trifluoromethyl)phenyl]hexanoate
CID 11737774
ethyl 2-(3-ethoxy-3-oxopropyl)-5-(trifluoromethyl)benzoate
CID 134644955
ethyl 4-[2-fluoro-4-(trifluoromethyl)anilino]butanoate
CID 107303292
ethyl 6-(4-chloro-2-fluorophenyl)-6-oxohexanoate
CID 24727649
methyl 5-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxopentanoate
CID 146009587
ethyl 5-(2-chloro-4-fluorophenyl)-5-oxopentanoate
CID 24727643
ethyl (3S)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propanoate
CID 171228454
ethyl (3R)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171208871
ethyl 8-(2,4-dimethoxyphenyl)-8-oxooctanoate
CID 24727597
2-(4-ethoxy-4-oxobut-1-enyl)-4-(trifluoromethyl)benzoic acid
CID 170797045

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2,4-bis(trifluoromethyl)phenyl]-5-oxopentanoate?
The IUPAC name of ethyl 5-[2,4-bis(trifluoromethyl)phenyl]-5-oxopentanoate (CID 146008654) is ethyl 5-[2,4-bis(trifluoromethyl)phenyl]-5-oxopentanoate.
What is the SMILES notation for ethyl 5-[2,4-bis(trifluoromethyl)phenyl]-5-oxopentanoate?
The canonical SMILES for ethyl 5-[2,4-bis(trifluoromethyl)phenyl]-5-oxopentanoate is CCOC(=O)CCCC(=O)c1ccc(C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of ethyl 5-[2,4-bis(trifluoromethyl)phenyl]-5-oxopentanoate?
The InChIKey is SJTRJJPBRMLGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F6O3/c1-2-24-13(23)5-3-4-12(22)10-7-6-9(14(16,17)18)8-11(10)15(19,20)21/h6-8H,2-5H2,1H3.
What are the key properties of ethyl 5-[2,4-bis(trifluoromethyl)phenyl]-5-oxopentanoate?
ethyl 5-[2,4-bis(trifluoromethyl)phenyl]-5-oxopentanoate has a molecular weight of 356.26 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2,4-bis(trifluoromethyl)phenyl]-5-oxopentanoate is sourced from PubChem (CID 146008654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).