(3-amino-3-oxoprop-1-en-2-yl) 2,2,2-trifluoroacetate

C5H4F3NO3 — CID 143424317

IUPAC(3-amino-3-oxoprop-1-en-2-yl) 2,2,2-trifluoroacetate
SMILESC=C(OC(=O)C(F)(F)F)C(N)=O
InChIInChI=1S/C5H4F3NO3/c1-2(3(9)10)12-4(11)5(6,7)8/h1H2,(H2,9,10)
InChIKeyAHNZQVIMPJAOTP-UHFFFAOYSA-N
MW183.08 g/mol
LogP0.09
Rot. Bonds2

About (3-amino-3-oxoprop-1-en-2-yl) 2,2,2-trifluoroacetate

(3-amino-3-oxoprop-1-en-2-yl) 2,2,2-trifluoroacetate (PubChem CID 143424317) has the molecular formula C5H4F3NO3 and a molecular weight of 183.08 g/mol. Its IUPAC name is (3-amino-3-oxoprop-1-en-2-yl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(3-amino-3-oxoprop-1-en-2-yl) 2,2,2-trifluoroacetate
PubChem CID143424317
Molecular FormulaC5H4F3NO3
Molecular Weight183.08 g/mol
Exact Mass183.01
IUPAC Name(3-amino-3-oxoprop-1-en-2-yl) 2,2,2-trifluoroacetate
SMILESC=C(OC(=O)C(F)(F)F)C(N)=O
InChIInChI=1S/C5H4F3NO3/c1-2(3(9)10)12-4(11)5(6,7)8/h1H2,(H2,9,10)
InChIKeyAHNZQVIMPJAOTP-UHFFFAOYSA-N
XLogP0.09
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.08
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3,3-dimethylbut-1-en-2-yl 2,2,2-trifluoroacetate
CID 12871431
cyclohexane;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
CID 175538194
dichloromethane;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
CID 23148895
(2,2,2-trifluoroacetyl) 2-hydroxypropanoate
CID 174789042
acetyl 2,2,2-trifluoroacetate;copper
CID 174842973
(3-chloro-1,1,3,3-tetrafluoroprop-1-en-2-yl) 2,2,2-trifluoroacetate
CID 15655236
azanium;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;nitrate
CID 86750628
acetic acid;acetyl 2,2,2-trifluoroacetate
CID 175408776
(carbamoylamino) 2,2,2-trifluoroacetate
CID 15556262
(2-iodoacetyl) 2,2,2-trifluoroacetate
CID 87858141
(3-amino-3-oxoprop-1-en-2-yl) sulfite
CID 143925160
(2,2,2-trifluoroacetyl) 2,2,3,3,4,4,4-heptafluorobutanoate
CID 156768944

Frequently Asked Questions

What is the IUPAC name of (3-amino-3-oxoprop-1-en-2-yl) 2,2,2-trifluoroacetate?
The IUPAC name of (3-amino-3-oxoprop-1-en-2-yl) 2,2,2-trifluoroacetate (CID 143424317) is (3-amino-3-oxoprop-1-en-2-yl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (3-amino-3-oxoprop-1-en-2-yl) 2,2,2-trifluoroacetate?
The canonical SMILES for (3-amino-3-oxoprop-1-en-2-yl) 2,2,2-trifluoroacetate is C=C(OC(=O)C(F)(F)F)C(N)=O.
What is the InChIKey of (3-amino-3-oxoprop-1-en-2-yl) 2,2,2-trifluoroacetate?
The InChIKey is AHNZQVIMPJAOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4F3NO3/c1-2(3(9)10)12-4(11)5(6,7)8/h1H2,(H2,9,10).
What are the key properties of (3-amino-3-oxoprop-1-en-2-yl) 2,2,2-trifluoroacetate?
(3-amino-3-oxoprop-1-en-2-yl) 2,2,2-trifluoroacetate has a molecular weight of 183.08 g/mol, XLogP of 0.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-3-oxoprop-1-en-2-yl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 143424317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).