(2,2,2-trifluoroacetyl) 4-(2-aminoethylamino)-4-oxobutanoate

C8H11F3N2O4 — CID 87663734

IUPAC(2,2,2-trifluoroacetyl) 4-(2-aminoethylamino)-4-oxobutanoate
SMILESNCCNC(=O)CCC(=O)OC(=O)C(F)(F)F
InChIInChI=1S/C8H11F3N2O4/c9-8(10,11)7(16)17-6(15)2-1-5(14)13-4-3-12/h1-4,12H2,(H,13,14)
InChIKeyNXBJFBVBGCWPNX-UHFFFAOYSA-N
MW256.18 g/mol
LogP-0.53
Rot. Bonds5

About (2,2,2-trifluoroacetyl) 4-(2-aminoethylamino)-4-oxobutanoate

(2,2,2-trifluoroacetyl) 4-(2-aminoethylamino)-4-oxobutanoate (PubChem CID 87663734) has the molecular formula C8H11F3N2O4 and a molecular weight of 256.18 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 4-(2-aminoethylamino)-4-oxobutanoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 4-(2-aminoethylamino)-4-oxobutanoate
PubChem CID87663734
Molecular FormulaC8H11F3N2O4
Molecular Weight256.18 g/mol
Exact Mass256.07
IUPAC Name(2,2,2-trifluoroacetyl) 4-(2-aminoethylamino)-4-oxobutanoate
SMILESNCCNC(=O)CCC(=O)OC(=O)C(F)(F)F
InChIInChI=1S/C8H11F3N2O4/c9-8(10,11)7(16)17-6(15)2-1-5(14)13-4-3-12/h1-4,12H2,(H,13,14)
InChIKeyNXBJFBVBGCWPNX-UHFFFAOYSA-N
XLogP-0.53
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.18
LogP ≤ 5-0.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,2,3,3,4,4-hexafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)-N-[2-[2-[[2,2,3,3,4,4-hexafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)butanoyl]amino]ethylamino]ethyl]butanamide
CID 20346501
4-{Bis[2-(2,2,2-trifluoroacetamido)ethyl]amino}-4-oxobutanoic acid
CID 71421114
4-Oxo-4-[2-[(2,2,2-trifluoroacetyl)-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]ethylamino]butanoic acid
CID 87217763
(2,2,2-Trifluoroacetyl) 4-[2-(2-aminoethoxy)ethylamino]-4-oxobutanoate
CID 87662153
4-(2-Aminoethylamino)-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
CID 87663732
(2,2,2-Trifluoroacetyl) 4-[2-(2-aminoethoxy)ethylamino]-4-oxobutaneperoxoate
CID 140545794
(2,2,2-Trifluoroacetyl) 4-(2-aminoethylamino)-4-oxobutaneperoxoate
CID 140545795
(2,2,2-trifluoroacetyl) 4-[[(2S)-2-aminopropanoyl]amino]butanoate
CID 146597076
(2,2,2-Trifluoroacetyl) 4-[2-(2-aminoethyldisulfanyl)ethylamino]-4-oxobutanoate
CID 156360896
2-amino-N-(2,2,2-trifluoroethyl)acetamide;tert-butyl 4-oxo-4-(2,2,2-trifluoroethylamino)butanoate;methane
CID 158907196
Fluoro 4-oxo-4-[2-(propylamino)ethylamino]butanoate
CID 178168658
4-(2-Azaniumylethylamino)-4-oxobutanoate
CID 177418892

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 4-(2-aminoethylamino)-4-oxobutanoate?
The IUPAC name of (2,2,2-trifluoroacetyl) 4-(2-aminoethylamino)-4-oxobutanoate (CID 87663734) is (2,2,2-trifluoroacetyl) 4-(2-aminoethylamino)-4-oxobutanoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 4-(2-aminoethylamino)-4-oxobutanoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 4-(2-aminoethylamino)-4-oxobutanoate is NCCNC(=O)CCC(=O)OC(=O)C(F)(F)F.
What is the InChIKey of (2,2,2-trifluoroacetyl) 4-(2-aminoethylamino)-4-oxobutanoate?
The InChIKey is NXBJFBVBGCWPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N2O4/c9-8(10,11)7(16)17-6(15)2-1-5(14)13-4-3-12/h1-4,12H2,(H,13,14).
What are the key properties of (2,2,2-trifluoroacetyl) 4-(2-aminoethylamino)-4-oxobutanoate?
(2,2,2-trifluoroacetyl) 4-(2-aminoethylamino)-4-oxobutanoate has a molecular weight of 256.18 g/mol, XLogP of -0.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 4-(2-aminoethylamino)-4-oxobutanoate is sourced from PubChem (CID 87663734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).