dimethyl 2-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxoethyl]propanedioate

C14H12F4O5 — CID 137473779

IUPACdimethyl 2-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxoethyl]propanedioate
SMILESCOC(=O)C(CC(=O)c1ccc(F)c(C(F)(F)F)c1)C(=O)OC
InChIInChI=1S/C14H12F4O5/c1-22-12(20)8(13(21)23-2)6-11(19)7-3-4-10(15)9(5-7)14(16,17)18/h3-5,8H,6H2,1-2H3
InChIKeyGULNDWQOIJNZBD-UHFFFAOYSA-N
MW336.24 g/mol
LogP2.38
Rot. Bonds5

About dimethyl 2-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxoethyl]propanedioate

dimethyl 2-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxoethyl]propanedioate (PubChem CID 137473779) has the molecular formula C14H12F4O5 and a molecular weight of 336.24 g/mol. Its IUPAC name is dimethyl 2-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxoethyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxoethyl]propanedioate
PubChem CID137473779
Molecular FormulaC14H12F4O5
Molecular Weight336.24 g/mol
Exact Mass336.06
IUPAC Namedimethyl 2-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxoethyl]propanedioate
SMILESCOC(=O)C(CC(=O)c1ccc(F)c(C(F)(F)F)c1)C(=O)OC
InChIInChI=1S/C14H12F4O5/c1-22-12(20)8(13(21)23-2)6-11(19)7-3-4-10(15)9(5-7)14(16,17)18/h3-5,8H,6H2,1-2H3
InChIKeyGULNDWQOIJNZBD-UHFFFAOYSA-N
XLogP2.38
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.24
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylbutan-1-one
CID 107291094
methyl 5-[4-fluoro-3-(trifluoromethyl)phenyl]-5-oxopentanoate
CID 146008716
1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(methylamino)ethanone
CID 84698309
2-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanone;hydrochloride
CID 66649987
4-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]pentan-1-one
CID 107290977
2-(ethylamino)-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanone
CID 107290933
2-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methoxypropan-1-one
CID 107291086
2-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methoxybutan-1-one
CID 107290956
1-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-yn-1-one
CID 114961945
methyl 2-(4-fluorobenzoyl)-4-(4-fluorophenyl)-4-oxobutanoate
CID 101230887
3-(dimethylamino)-1-[4-fluoro-3-(trifluoromethyl)phenyl]propan-1-one
CID 107288258
3-methylbutyl 4-fluoro-3-(trifluoromethyl)benzoate
CID 63840621

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxoethyl]propanedioate?
The IUPAC name of dimethyl 2-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxoethyl]propanedioate (CID 137473779) is dimethyl 2-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxoethyl]propanedioate.
What is the SMILES notation for dimethyl 2-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxoethyl]propanedioate?
The canonical SMILES for dimethyl 2-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxoethyl]propanedioate is COC(=O)C(CC(=O)c1ccc(F)c(C(F)(F)F)c1)C(=O)OC.
What is the InChIKey of dimethyl 2-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxoethyl]propanedioate?
The InChIKey is GULNDWQOIJNZBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F4O5/c1-22-12(20)8(13(21)23-2)6-11(19)7-3-4-10(15)9(5-7)14(16,17)18/h3-5,8H,6H2,1-2H3.
What are the key properties of dimethyl 2-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxoethyl]propanedioate?
dimethyl 2-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxoethyl]propanedioate has a molecular weight of 336.24 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxoethyl]propanedioate is sourced from PubChem (CID 137473779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).