[(Z)-but-2-enyl] 2-[(2,2,2-trifluoroacetyl)amino]acetate

C8H10F3NO3 — CID 86715158

IUPAC[(Z)-but-2-enyl] 2-[(2,2,2-trifluoroacetyl)amino]acetate
SMILESC/C=C\COC(=O)CNC(=O)C(F)(F)F
InChIInChI=1S/C8H10F3NO3/c1-2-3-4-15-6(13)5-12-7(14)8(9,10)11/h2-3H,4-5H2,1H3,(H,12,14)/b3-2-
InChIKeyWYSVPROAMGJKBZ-IHWYPQMZSA-N
MW225.17 g/mol
LogP0.78
Rot. Bonds4

About [(Z)-but-2-enyl] 2-[(2,2,2-trifluoroacetyl)amino]acetate

[(Z)-but-2-enyl] 2-[(2,2,2-trifluoroacetyl)amino]acetate (PubChem CID 86715158) has the molecular formula C8H10F3NO3 and a molecular weight of 225.17 g/mol. Its IUPAC name is [(Z)-but-2-enyl] 2-[(2,2,2-trifluoroacetyl)amino]acetate.

Molecular Properties

Compound Name[(Z)-but-2-enyl] 2-[(2,2,2-trifluoroacetyl)amino]acetate
PubChem CID86715158
Molecular FormulaC8H10F3NO3
Molecular Weight225.17 g/mol
Exact Mass225.06
IUPAC Name[(Z)-but-2-enyl] 2-[(2,2,2-trifluoroacetyl)amino]acetate
SMILESC/C=C\COC(=O)CNC(=O)C(F)(F)F
InChIInChI=1S/C8H10F3NO3/c1-2-3-4-15-6(13)5-12-7(14)8(9,10)11/h2-3H,4-5H2,1H3,(H,12,14)/b3-2-
InChIKeyWYSVPROAMGJKBZ-IHWYPQMZSA-N
XLogP0.78
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.17
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-But-2-en-1-yl 2-(2,2,2-trifluoroacetamido)acetate
CID 10944121
[(E)-but-2-enyl] 2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 11128377
N-(Trifluoroacetyl)glycine allyl ester
CID 21630312
But-2-enyl 2-[(2,2,2-trifluoroacetyl)amino]acetate
CID 54456764
methyl (2S)-3-prop-2-enoxy-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 138558160
Methyl 3-prop-2-enoxy-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 138558161
[(Z)-but-2-enyl] 2-[(2-fluoroacetyl)amino]acetate
CID 139529717
[(Z)-but-2-enyl] 2-[(2,2-difluoroacetyl)amino]acetate
CID 139529726
[(E)-4,4,4-trifluorobut-2-enyl] 2-(diethylamino)-2-oxoacetate
CID 139567609
[(E)-4,4,4-trifluorobut-2-enyl] 2-[methyl(prop-2-enyl)amino]-2-oxoacetate
CID 139567617
[(E)-4,4,4-trifluorobut-2-enyl] 2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoacetate
CID 139567621
[(Z)-but-2-enyl] 2-(2,2,3,3,3-pentafluoropropanoylamino)acetate
CID 151756670

Frequently Asked Questions

What is the IUPAC name of [(Z)-but-2-enyl] 2-[(2,2,2-trifluoroacetyl)amino]acetate?
The IUPAC name of [(Z)-but-2-enyl] 2-[(2,2,2-trifluoroacetyl)amino]acetate (CID 86715158) is [(Z)-but-2-enyl] 2-[(2,2,2-trifluoroacetyl)amino]acetate.
What is the SMILES notation for [(Z)-but-2-enyl] 2-[(2,2,2-trifluoroacetyl)amino]acetate?
The canonical SMILES for [(Z)-but-2-enyl] 2-[(2,2,2-trifluoroacetyl)amino]acetate is C/C=C\COC(=O)CNC(=O)C(F)(F)F.
What is the InChIKey of [(Z)-but-2-enyl] 2-[(2,2,2-trifluoroacetyl)amino]acetate?
The InChIKey is WYSVPROAMGJKBZ-IHWYPQMZSA-N. The full InChI is InChI=1S/C8H10F3NO3/c1-2-3-4-15-6(13)5-12-7(14)8(9,10)11/h2-3H,4-5H2,1H3,(H,12,14)/b3-2-.
What are the key properties of [(Z)-but-2-enyl] 2-[(2,2,2-trifluoroacetyl)amino]acetate?
[(Z)-but-2-enyl] 2-[(2,2,2-trifluoroacetyl)amino]acetate has a molecular weight of 225.17 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-but-2-enyl] 2-[(2,2,2-trifluoroacetyl)amino]acetate is sourced from PubChem (CID 86715158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).