2,2,2-trifluoroethyl 4-(cyclopropylamino)-4-oxobutanoate

C9H12F3NO3 — CID 126478213

IUPAC2,2,2-trifluoroethyl 4-(cyclopropylamino)-4-oxobutanoate
SMILESO=C(CCC(=O)OCC(F)(F)F)NC1CC1
InChIInChI=1S/C9H12F3NO3/c10-9(11,12)5-16-8(15)4-3-7(14)13-6-1-2-6/h6H,1-5H2,(H,13,14)
InChIKeyOXHJKFFTKUPOIC-UHFFFAOYSA-N
MW239.19 g/mol
LogP1.15
Rot. Bonds5

About 2,2,2-trifluoroethyl 4-(cyclopropylamino)-4-oxobutanoate

2,2,2-trifluoroethyl 4-(cyclopropylamino)-4-oxobutanoate (PubChem CID 126478213) has the molecular formula C9H12F3NO3 and a molecular weight of 239.19 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 4-(cyclopropylamino)-4-oxobutanoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 4-(cyclopropylamino)-4-oxobutanoate
PubChem CID126478213
Molecular FormulaC9H12F3NO3
Molecular Weight239.19 g/mol
Exact Mass239.08
IUPAC Name2,2,2-trifluoroethyl 4-(cyclopropylamino)-4-oxobutanoate
SMILESO=C(CCC(=O)OCC(F)(F)F)NC1CC1
InChIInChI=1S/C9H12F3NO3/c10-9(11,12)5-16-8(15)4-3-7(14)13-6-1-2-6/h6H,1-5H2,(H,13,14)
InChIKeyOXHJKFFTKUPOIC-UHFFFAOYSA-N
XLogP1.15
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.19
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,2,3,3-Tetrafluoropropyl 4-(cyclopropylamino)-4-oxobutanoate
CID 587889
2,2,3,3-Tetrafluoropropyl 4-(cyclohexylamino)-4-oxobutanoate
CID 2245384
Butanoic acid, 4-[(trifluoroacetyl)amino]-, butyl ester
CID 534737
Propyl N-(heptafluorobutyryl)-gamma-aminobutyrate
CID 624678
4-Amino-1-butanol, N,O-bis(heptafluorobutyryl) deriv.
CID 91736083
(2,2,2-Trifluoroacetyl) 4-[2-(2-aminoethoxy)ethylamino]-4-oxobutanoate
CID 87662153
Tert-butyl 4-oxo-4-(1,1,1-trifluoropropan-2-ylamino)butanoate
CID 147406403
[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propyl] 4-(methylamino)-4-oxobutanoate
CID 170203181
CID 162415733
CID 162415733
2,2,2-Trifluoroethyl 4-(cyclohexylamino)-4-oxobutanoate
CID 7037645
2,3,3,4,4-Pentafluorobutyl 4-(cyclohexylamino)-4-oxobutanoate
CID 25239845
[(2S)-2,3,3,4,4-pentafluorobutyl] 4-(cyclohexylamino)-4-oxobutanoate
CID 39819655

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 4-(cyclopropylamino)-4-oxobutanoate?
The IUPAC name of 2,2,2-trifluoroethyl 4-(cyclopropylamino)-4-oxobutanoate (CID 126478213) is 2,2,2-trifluoroethyl 4-(cyclopropylamino)-4-oxobutanoate.
What is the SMILES notation for 2,2,2-trifluoroethyl 4-(cyclopropylamino)-4-oxobutanoate?
The canonical SMILES for 2,2,2-trifluoroethyl 4-(cyclopropylamino)-4-oxobutanoate is O=C(CCC(=O)OCC(F)(F)F)NC1CC1.
What is the InChIKey of 2,2,2-trifluoroethyl 4-(cyclopropylamino)-4-oxobutanoate?
The InChIKey is OXHJKFFTKUPOIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO3/c10-9(11,12)5-16-8(15)4-3-7(14)13-6-1-2-6/h6H,1-5H2,(H,13,14).
What are the key properties of 2,2,2-trifluoroethyl 4-(cyclopropylamino)-4-oxobutanoate?
2,2,2-trifluoroethyl 4-(cyclopropylamino)-4-oxobutanoate has a molecular weight of 239.19 g/mol, XLogP of 1.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 4-(cyclopropylamino)-4-oxobutanoate is sourced from PubChem (CID 126478213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).