ethyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4,4,5,5,5-pentafluoro-3-oxopentanoate

C15H11ClF8O3 — CID 121484902

IUPACethyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4,4,5,5,5-pentafluoro-3-oxopentanoate
SMILESCCOC(=O)C(Cc1ccc(Cl)c(C(F)(F)F)c1)C(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H11ClF8O3/c1-2-27-12(26)8(11(25)13(17,18)15(22,23)24)5-7-3-4-10(16)9(6-7)14(19,20)21/h3-4,6,8H,2,5H2,1H3
InChIKeyZSKQYJVTYSKJOU-UHFFFAOYSA-N
MW426.69 g/mol
LogP4.85
Rot. Bonds6

About ethyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4,4,5,5,5-pentafluoro-3-oxopentanoate

ethyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4,4,5,5,5-pentafluoro-3-oxopentanoate (PubChem CID 121484902) has the molecular formula C15H11ClF8O3 and a molecular weight of 426.69 g/mol. Its IUPAC name is ethyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4,4,5,5,5-pentafluoro-3-oxopentanoate.

Molecular Properties

Compound Nameethyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4,4,5,5,5-pentafluoro-3-oxopentanoate
PubChem CID121484902
Molecular FormulaC15H11ClF8O3
Molecular Weight426.69 g/mol
Exact Mass426.03
IUPAC Nameethyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4,4,5,5,5-pentafluoro-3-oxopentanoate
SMILESCCOC(=O)C(Cc1ccc(Cl)c(C(F)(F)F)c1)C(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H11ClF8O3/c1-2-27-12(26)8(11(25)13(17,18)15(22,23)24)5-7-3-4-10(16)9(6-7)14(19,20)21/h3-4,6,8H,2,5H2,1H3
InChIKeyZSKQYJVTYSKJOU-UHFFFAOYSA-N
XLogP4.85
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.69
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate
CID 53401794
ethyl 2-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate
CID 79019964
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
ethyl (2S)-2-[(5,6-dichloro-3-pyridinyl)methyl]-4,4,4-trifluoro-3-oxobutanoate
CID 125491695
3-ethoxy-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]propanoic acid
CID 103973539
2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]butanedioic acid
CID 142773342
ethyl 2-[(4-acetylphenyl)methyl]-4,4,4-trifluoro-3-oxobutanoate
CID 10615301
ethyl (1Z)-N-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]ethanimidate
CID 146169728
ethyl (2S)-2-amino-3-(3,4-dichlorophenyl)propanoate
CID 11043551
[4-chloro-3-(trifluoromethyl)phenyl]methanol
CID 2778111
diethyl 2-[(3-fluoro-4-hydroxyphenyl)methyl]propanedioate
CID 71321162

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4,4,5,5,5-pentafluoro-3-oxopentanoate?
The IUPAC name of ethyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4,4,5,5,5-pentafluoro-3-oxopentanoate (CID 121484902) is ethyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4,4,5,5,5-pentafluoro-3-oxopentanoate.
What is the SMILES notation for ethyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4,4,5,5,5-pentafluoro-3-oxopentanoate?
The canonical SMILES for ethyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4,4,5,5,5-pentafluoro-3-oxopentanoate is CCOC(=O)C(Cc1ccc(Cl)c(C(F)(F)F)c1)C(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of ethyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4,4,5,5,5-pentafluoro-3-oxopentanoate?
The InChIKey is ZSKQYJVTYSKJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF8O3/c1-2-27-12(26)8(11(25)13(17,18)15(22,23)24)5-7-3-4-10(16)9(6-7)14(19,20)21/h3-4,6,8H,2,5H2,1H3.
What are the key properties of ethyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4,4,5,5,5-pentafluoro-3-oxopentanoate?
ethyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4,4,5,5,5-pentafluoro-3-oxopentanoate has a molecular weight of 426.69 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4,4,5,5,5-pentafluoro-3-oxopentanoate is sourced from PubChem (CID 121484902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).