ethyl 3-[2-fluoro-6-(trifluoromethyl)phenyl]-3-oxopropanoate

C12H10F4O3 — CID 83403472

IUPACethyl 3-[2-fluoro-6-(trifluoromethyl)phenyl]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1c(F)cccc1C(F)(F)F
InChIInChI=1S/C12H10F4O3/c1-2-19-10(18)6-9(17)11-7(12(14,15)16)4-3-5-8(11)13/h3-5H,2,6H2,1H3
InChIKeyNEBKYPWVBGJVNW-UHFFFAOYSA-N
MW278.20 g/mol
LogP2.98
Rot. Bonds4

About ethyl 3-[2-fluoro-6-(trifluoromethyl)phenyl]-3-oxopropanoate

ethyl 3-[2-fluoro-6-(trifluoromethyl)phenyl]-3-oxopropanoate (PubChem CID 83403472) has the molecular formula C12H10F4O3 and a molecular weight of 278.20 g/mol. Its IUPAC name is ethyl 3-[2-fluoro-6-(trifluoromethyl)phenyl]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[2-fluoro-6-(trifluoromethyl)phenyl]-3-oxopropanoate
PubChem CID83403472
Molecular FormulaC12H10F4O3
Molecular Weight278.20 g/mol
Exact Mass278.06
IUPAC Nameethyl 3-[2-fluoro-6-(trifluoromethyl)phenyl]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1c(F)cccc1C(F)(F)F
InChIInChI=1S/C12H10F4O3/c1-2-19-10(18)6-9(17)11-7(12(14,15)16)4-3-5-8(11)13/h3-5H,2,6H2,1H3
InChIKeyNEBKYPWVBGJVNW-UHFFFAOYSA-N
XLogP2.98
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.20
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(2-fluoro-6-methoxyphenyl)-3-oxopropanoate
CID 67112522
ethyl 3-(2-fluoro-6-nitrophenyl)-3-oxopropanoate
CID 162356660
ethyl 3-(3-fluoro-2-hydroxyphenyl)-3-oxopropanoate
CID 137332818
ethyl 2,3-difluoro-6-(trifluoromethyl)benzoate
CID 18792115
octyl 2-fluoro-6-(trifluoromethyl)benzoate
CID 91730635
ethyl 2,6-difluorobenzoate
CID 519631
carbanide;1-[2-fluoro-6-(trifluoromethyl)phenyl]ethanone;tungsten
CID 158241209
ethyl 3-[2-fluoro-6-(trifluoromethyl)phenyl]prop-2-enoate
CID 91155486
ethyl (3R)-3-amino-3-[2-(trifluoromethyl)phenyl]propanoate
CID 29059632
2-fluoro-N-(2-methylpropyl)-6-(trifluoromethyl)benzamide
CID 83405796
ethyl 2-(2-oxopropyl)-6-(trifluoromethyl)benzoate
CID 134640898
ethyl 2-[2-chloro-6-(trifluoromethyl)anilino]acetate
CID 28950851

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-fluoro-6-(trifluoromethyl)phenyl]-3-oxopropanoate?
The IUPAC name of ethyl 3-[2-fluoro-6-(trifluoromethyl)phenyl]-3-oxopropanoate (CID 83403472) is ethyl 3-[2-fluoro-6-(trifluoromethyl)phenyl]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[2-fluoro-6-(trifluoromethyl)phenyl]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[2-fluoro-6-(trifluoromethyl)phenyl]-3-oxopropanoate is CCOC(=O)CC(=O)c1c(F)cccc1C(F)(F)F.
What is the InChIKey of ethyl 3-[2-fluoro-6-(trifluoromethyl)phenyl]-3-oxopropanoate?
The InChIKey is NEBKYPWVBGJVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F4O3/c1-2-19-10(18)6-9(17)11-7(12(14,15)16)4-3-5-8(11)13/h3-5H,2,6H2,1H3.
What are the key properties of ethyl 3-[2-fluoro-6-(trifluoromethyl)phenyl]-3-oxopropanoate?
ethyl 3-[2-fluoro-6-(trifluoromethyl)phenyl]-3-oxopropanoate has a molecular weight of 278.20 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-fluoro-6-(trifluoromethyl)phenyl]-3-oxopropanoate is sourced from PubChem (CID 83403472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).