2,3,3-trifluoroprop-2-enyl 2-(diethylamino)-2-oxoacetate

C9H12F3NO3 — CID 139567785

IUPAC2,3,3-trifluoroprop-2-enyl 2-(diethylamino)-2-oxoacetate
SMILESCCN(CC)C(=O)C(=O)OCC(F)=C(F)F
InChIInChI=1S/C9H12F3NO3/c1-3-13(4-2)8(14)9(15)16-5-6(10)7(11)12/h3-5H2,1-2H3
InChIKeyRDXKVUGGUVDHTQ-UHFFFAOYSA-N
MW239.19 g/mol
LogP1.48
Rot. Bonds4

About 2,3,3-trifluoroprop-2-enyl 2-(diethylamino)-2-oxoacetate

2,3,3-trifluoroprop-2-enyl 2-(diethylamino)-2-oxoacetate (PubChem CID 139567785) has the molecular formula C9H12F3NO3 and a molecular weight of 239.19 g/mol. Its IUPAC name is 2,3,3-trifluoroprop-2-enyl 2-(diethylamino)-2-oxoacetate.

Molecular Properties

Compound Name2,3,3-trifluoroprop-2-enyl 2-(diethylamino)-2-oxoacetate
PubChem CID139567785
Molecular FormulaC9H12F3NO3
Molecular Weight239.19 g/mol
Exact Mass239.08
IUPAC Name2,3,3-trifluoroprop-2-enyl 2-(diethylamino)-2-oxoacetate
SMILESCCN(CC)C(=O)C(=O)OCC(F)=C(F)F
InChIInChI=1S/C9H12F3NO3/c1-3-13(4-2)8(14)9(15)16-5-6(10)7(11)12/h3-5H2,1-2H3
InChIKeyRDXKVUGGUVDHTQ-UHFFFAOYSA-N
XLogP1.48
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.19
LogP ≤ 51.48
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

3-fluoroprop-2-ynyl 2-(diethylamino)-2-oxoacetate
CID 139567727
prop-2-ynyl 2-(diethylamino)-2-oxoacetate
CID 139567550
[(E)-2,3,4,4,4-pentafluorobut-2-enyl] 2-(dimethylamino)-2-oxoacetate
CID 139567653
5-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-N,N-diethyl-2-methylhexa-2,4-dienamide
CID 123872335
(1,1-difluoro-3-oxopent-1-en-2-yl) N,N-diethylcarbamate
CID 24978052
(E)-3-(diethylamino)-N,N-diethyl-3-fluoro-2-(trifluoromethyl)prop-2-enamide
CID 23264856
3-amino-N,N-diethyl-2-methylprop-2-enamide
CID 173332557
(1,1-difluoro-3-hydroxypent-1-en-2-yl) N,N-diethylcarbamate
CID 11107378
2-[2-(diethylamino)-2-oxoethoxy]-N,N-diethylacetamide
CID 12729092
N,N-diethyl-2,3-dimethylbut-2-enamide
CID 566252
methyl 2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoacetate
CID 112616658
[3-(diethylcarbamoyloxy)-2-hydroxypropyl] N,N-diethylcarbamate
CID 10684919

Frequently Asked Questions

What is the IUPAC name of 2,3,3-trifluoroprop-2-enyl 2-(diethylamino)-2-oxoacetate?
The IUPAC name of 2,3,3-trifluoroprop-2-enyl 2-(diethylamino)-2-oxoacetate (CID 139567785) is 2,3,3-trifluoroprop-2-enyl 2-(diethylamino)-2-oxoacetate.
What is the SMILES notation for 2,3,3-trifluoroprop-2-enyl 2-(diethylamino)-2-oxoacetate?
The canonical SMILES for 2,3,3-trifluoroprop-2-enyl 2-(diethylamino)-2-oxoacetate is CCN(CC)C(=O)C(=O)OCC(F)=C(F)F.
What is the InChIKey of 2,3,3-trifluoroprop-2-enyl 2-(diethylamino)-2-oxoacetate?
The InChIKey is RDXKVUGGUVDHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO3/c1-3-13(4-2)8(14)9(15)16-5-6(10)7(11)12/h3-5H2,1-2H3.
What are the key properties of 2,3,3-trifluoroprop-2-enyl 2-(diethylamino)-2-oxoacetate?
2,3,3-trifluoroprop-2-enyl 2-(diethylamino)-2-oxoacetate has a molecular weight of 239.19 g/mol, XLogP of 1.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3-trifluoroprop-2-enyl 2-(diethylamino)-2-oxoacetate is sourced from PubChem (CID 139567785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).