4,4,4-trifluorobut-2-ynyl 2-[di(propan-2-yl)amino]-2-oxoacetate

C12H16F3NO3 — CID 139567685

IUPAC4,4,4-trifluorobut-2-ynyl 2-[di(propan-2-yl)amino]-2-oxoacetate
SMILESCC(C)N(C(=O)C(=O)OCC#CC(F)(F)F)C(C)C
InChIInChI=1S/C12H16F3NO3/c1-8(2)16(9(3)4)10(17)11(18)19-7-5-6-12(13,14)15/h8-9H,7H2,1-4H3
InChIKeyGFODBUTWPUZFSQ-UHFFFAOYSA-N
MW279.26 g/mol
LogP1.74
Rot. Bonds3

About 4,4,4-trifluorobut-2-ynyl 2-[di(propan-2-yl)amino]-2-oxoacetate

4,4,4-trifluorobut-2-ynyl 2-[di(propan-2-yl)amino]-2-oxoacetate (PubChem CID 139567685) has the molecular formula C12H16F3NO3 and a molecular weight of 279.26 g/mol. Its IUPAC name is 4,4,4-trifluorobut-2-ynyl 2-[di(propan-2-yl)amino]-2-oxoacetate.

Molecular Properties

Compound Name4,4,4-trifluorobut-2-ynyl 2-[di(propan-2-yl)amino]-2-oxoacetate
PubChem CID139567685
Molecular FormulaC12H16F3NO3
Molecular Weight279.26 g/mol
Exact Mass279.11
IUPAC Name4,4,4-trifluorobut-2-ynyl 2-[di(propan-2-yl)amino]-2-oxoacetate
SMILESCC(C)N(C(=O)C(=O)OCC#CC(F)(F)F)C(C)C
InChIInChI=1S/C12H16F3NO3/c1-8(2)16(9(3)4)10(17)11(18)19-7-5-6-12(13,14)15/h8-9H,7H2,1-4H3
InChIKeyGFODBUTWPUZFSQ-UHFFFAOYSA-N
XLogP1.74
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4,4,4-trifluorobut-2-ynyl 2-[di(propan-2-yl)amino]-2-oxoacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 2-[methyl(propan-2-yl)amino]-2-oxoacetate
CID 60893933
Butan-2-yl 2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoate
CID 592911
Butyl 2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoate
CID 592913
Butyl N-(trifluoroacetyl)-N-ethylglycinate
CID 592990
L-Alanine, N-methyl-N-(trifluoroacetyl)-, butyl ester
CID 22217129
L-Alanine, N-methyl-N-(trifluoroacetyl)-, 1-methylpropyl ester, (S)-
CID 90473383
[2-Oxo-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]ethyl] acetate
CID 57219811
3,3-Difluoroprop-2-enyl 2-[di(propan-2-yl)amino]-2-oxoacetate
CID 139567531
4,4,4-Trifluorobut-2-ynyl 2-[bis(cyanomethyl)amino]-2-oxoacetate
CID 139567542
4,4,4-Trifluorobut-2-ynyl 2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoacetate
CID 139567543
3-Iodosulfanylprop-2-ynyl 2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoacetate
CID 139567549
Prop-2-ynyl 2-[bis(2,2,2-trifluoroethyl)amino]-2-oxoacetate
CID 139567556

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluorobut-2-ynyl 2-[di(propan-2-yl)amino]-2-oxoacetate?
The IUPAC name of 4,4,4-trifluorobut-2-ynyl 2-[di(propan-2-yl)amino]-2-oxoacetate (CID 139567685) is 4,4,4-trifluorobut-2-ynyl 2-[di(propan-2-yl)amino]-2-oxoacetate.
What is the SMILES notation for 4,4,4-trifluorobut-2-ynyl 2-[di(propan-2-yl)amino]-2-oxoacetate?
The canonical SMILES for 4,4,4-trifluorobut-2-ynyl 2-[di(propan-2-yl)amino]-2-oxoacetate is CC(C)N(C(=O)C(=O)OCC#CC(F)(F)F)C(C)C.
What is the InChIKey of 4,4,4-trifluorobut-2-ynyl 2-[di(propan-2-yl)amino]-2-oxoacetate?
The InChIKey is GFODBUTWPUZFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO3/c1-8(2)16(9(3)4)10(17)11(18)19-7-5-6-12(13,14)15/h8-9H,7H2,1-4H3.
What are the key properties of 4,4,4-trifluorobut-2-ynyl 2-[di(propan-2-yl)amino]-2-oxoacetate?
4,4,4-trifluorobut-2-ynyl 2-[di(propan-2-yl)amino]-2-oxoacetate has a molecular weight of 279.26 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluorobut-2-ynyl 2-[di(propan-2-yl)amino]-2-oxoacetate is sourced from PubChem (CID 139567685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).