ethyl 3-[3,5-bis(trifluoromethyl)phenyl]-2-oxopropanoate

C13H10F6O3 — CID 18370574

IUPACethyl 3-[3,5-bis(trifluoromethyl)phenyl]-2-oxopropanoate
SMILESCCOC(=O)C(=O)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C13H10F6O3/c1-2-22-11(21)10(20)5-7-3-8(12(14,15)16)6-9(4-7)13(17,18)19/h3-4,6H,2,5H2,1H3
InChIKeyJZQDVVXUBWUBHP-UHFFFAOYSA-N
MW328.21 g/mol
LogP3.40
Rot. Bonds4

About ethyl 3-[3,5-bis(trifluoromethyl)phenyl]-2-oxopropanoate

ethyl 3-[3,5-bis(trifluoromethyl)phenyl]-2-oxopropanoate (PubChem CID 18370574) has the molecular formula C13H10F6O3 and a molecular weight of 328.21 g/mol. Its IUPAC name is ethyl 3-[3,5-bis(trifluoromethyl)phenyl]-2-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[3,5-bis(trifluoromethyl)phenyl]-2-oxopropanoate
PubChem CID18370574
Molecular FormulaC13H10F6O3
Molecular Weight328.21 g/mol
Exact Mass328.05
IUPAC Nameethyl 3-[3,5-bis(trifluoromethyl)phenyl]-2-oxopropanoate
SMILESCCOC(=O)C(=O)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C13H10F6O3/c1-2-22-11(21)10(20)5-7-3-8(12(14,15)16)6-9(4-7)13(17,18)19/h3-4,6H,2,5H2,1H3
InChIKeyJZQDVVXUBWUBHP-UHFFFAOYSA-N
XLogP3.40
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[3-methoxy-5-(trifluoromethyl)phenyl]acetate
CID 134633121
2-[3,5-bis(trifluoromethyl)phenyl]acetamide;dihydrochloride
CID 87486222
2-[3,5-bis(trifluoromethyl)phenyl]-N-methylacetamide
CID 22370523
ethyl 4-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-2-oxobut-3-enoate
CID 76738963
ethyl (Z)-2-fluoro-4-[3-fluoro-5-(trifluoromethyl)phenyl]but-2-enoate
CID 66983020
ethyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-fluoroacetate
CID 134832982
ethyl 2-amino-2-[3,5-bis(trifluoromethyl)phenyl]acetate
CID 79015790
ethyl 3-[3,5-bis(trifluoromethyl)anilino]-2-nitroprop-2-enoate
CID 3811461
ethyl (2E)-2-[[3,5-bis(trifluoromethyl)benzoyl]hydrazinylidene]propanoate
CID 142705383
ethyl 2-[4,6-bis(trifluoromethyl)-2-pyridinyl]acetate
CID 171030486
1-ethyl-3,5-bis(trifluoromethyl)benzene;methanamine
CID 142869600
[3,5-bis(trifluoromethyl)phenyl] 2-methylpropanoate
CID 87431527

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3,5-bis(trifluoromethyl)phenyl]-2-oxopropanoate?
The IUPAC name of ethyl 3-[3,5-bis(trifluoromethyl)phenyl]-2-oxopropanoate (CID 18370574) is ethyl 3-[3,5-bis(trifluoromethyl)phenyl]-2-oxopropanoate.
What is the SMILES notation for ethyl 3-[3,5-bis(trifluoromethyl)phenyl]-2-oxopropanoate?
The canonical SMILES for ethyl 3-[3,5-bis(trifluoromethyl)phenyl]-2-oxopropanoate is CCOC(=O)C(=O)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of ethyl 3-[3,5-bis(trifluoromethyl)phenyl]-2-oxopropanoate?
The InChIKey is JZQDVVXUBWUBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F6O3/c1-2-22-11(21)10(20)5-7-3-8(12(14,15)16)6-9(4-7)13(17,18)19/h3-4,6H,2,5H2,1H3.
What are the key properties of ethyl 3-[3,5-bis(trifluoromethyl)phenyl]-2-oxopropanoate?
ethyl 3-[3,5-bis(trifluoromethyl)phenyl]-2-oxopropanoate has a molecular weight of 328.21 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3,5-bis(trifluoromethyl)phenyl]-2-oxopropanoate is sourced from PubChem (CID 18370574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).