methyl 5-[4-fluoro-3-(trifluoromethyl)phenyl]-5-oxopentanoate

C13H12F4O3 — CID 146008716

IUPACmethyl 5-[4-fluoro-3-(trifluoromethyl)phenyl]-5-oxopentanoate
SMILESCOC(=O)CCCC(=O)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C13H12F4O3/c1-20-12(19)4-2-3-11(18)8-5-6-10(14)9(7-8)13(15,16)17/h5-7H,2-4H2,1H3
InChIKeyFAJHNNAMPXBRDF-UHFFFAOYSA-N
MW292.23 g/mol
LogP3.37
Rot. Bonds5

About methyl 5-[4-fluoro-3-(trifluoromethyl)phenyl]-5-oxopentanoate

methyl 5-[4-fluoro-3-(trifluoromethyl)phenyl]-5-oxopentanoate (PubChem CID 146008716) has the molecular formula C13H12F4O3 and a molecular weight of 292.23 g/mol. Its IUPAC name is methyl 5-[4-fluoro-3-(trifluoromethyl)phenyl]-5-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-[4-fluoro-3-(trifluoromethyl)phenyl]-5-oxopentanoate
PubChem CID146008716
Molecular FormulaC13H12F4O3
Molecular Weight292.23 g/mol
Exact Mass292.07
IUPAC Namemethyl 5-[4-fluoro-3-(trifluoromethyl)phenyl]-5-oxopentanoate
SMILESCOC(=O)CCCC(=O)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C13H12F4O3/c1-20-12(19)4-2-3-11(18)8-5-6-10(14)9(7-8)13(15,16)17/h5-7H,2-4H2,1H3
InChIKeyFAJHNNAMPXBRDF-UHFFFAOYSA-N
XLogP3.37
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.23
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(dimethylamino)-1-[4-fluoro-3-(trifluoromethyl)phenyl]propan-1-one
CID 107288258
dimethyl 2-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxoethyl]propanedioate
CID 137473779
methyl 6-oxo-6-[4-(trifluoromethyl)phenyl]hexanoate
CID 146008143
1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(methylamino)ethanone
CID 84698309
4-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]pentan-1-one
CID 107290977
methyl 5-(3-tert-butyl-4-propoxyphenyl)-5-oxopentanoate
CID 82554192
2-(ethylamino)-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanone
CID 107290933
2-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanone;hydrochloride
CID 66649987
bis[4-fluoro-3-(trifluoromethyl)phenyl] heptanedioate
CID 118593253
methyl 2-[[4-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]acetate
CID 60596590
1-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-yn-1-one
CID 114961945
1-cyclopropyl-3-[4-fluoro-3-(trifluoromethyl)phenyl]propane-1,3-dione
CID 67614021

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-fluoro-3-(trifluoromethyl)phenyl]-5-oxopentanoate?
The IUPAC name of methyl 5-[4-fluoro-3-(trifluoromethyl)phenyl]-5-oxopentanoate (CID 146008716) is methyl 5-[4-fluoro-3-(trifluoromethyl)phenyl]-5-oxopentanoate.
What is the SMILES notation for methyl 5-[4-fluoro-3-(trifluoromethyl)phenyl]-5-oxopentanoate?
The canonical SMILES for methyl 5-[4-fluoro-3-(trifluoromethyl)phenyl]-5-oxopentanoate is COC(=O)CCCC(=O)c1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of methyl 5-[4-fluoro-3-(trifluoromethyl)phenyl]-5-oxopentanoate?
The InChIKey is FAJHNNAMPXBRDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F4O3/c1-20-12(19)4-2-3-11(18)8-5-6-10(14)9(7-8)13(15,16)17/h5-7H,2-4H2,1H3.
What are the key properties of methyl 5-[4-fluoro-3-(trifluoromethyl)phenyl]-5-oxopentanoate?
methyl 5-[4-fluoro-3-(trifluoromethyl)phenyl]-5-oxopentanoate has a molecular weight of 292.23 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-fluoro-3-(trifluoromethyl)phenyl]-5-oxopentanoate is sourced from PubChem (CID 146008716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).