[(E)-but-2-enyl] 2-[(2,2,2-trifluoroacetyl)amino]propanoate

C9H12F3NO3 — CID 11128377

IUPAC[(E)-but-2-enyl] 2-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILESC/C=C/COC(=O)C(C)NC(=O)C(F)(F)F
InChIInChI=1S/C9H12F3NO3/c1-3-4-5-16-7(14)6(2)13-8(15)9(10,11)12/h3-4,6H,5H2,1-2H3,(H,13,15)/b4-3+
InChIKeyXOUBZDRTLVXXRR-ONEGZZNKSA-N
MW239.19 g/mol
LogP1.17
Rot. Bonds4

About [(E)-but-2-enyl] 2-[(2,2,2-trifluoroacetyl)amino]propanoate

[(E)-but-2-enyl] 2-[(2,2,2-trifluoroacetyl)amino]propanoate (PubChem CID 11128377) has the molecular formula C9H12F3NO3 and a molecular weight of 239.19 g/mol. Its IUPAC name is [(E)-but-2-enyl] 2-[(2,2,2-trifluoroacetyl)amino]propanoate.

Molecular Properties

Compound Name[(E)-but-2-enyl] 2-[(2,2,2-trifluoroacetyl)amino]propanoate
PubChem CID11128377
Molecular FormulaC9H12F3NO3
Molecular Weight239.19 g/mol
Exact Mass239.08
IUPAC Name[(E)-but-2-enyl] 2-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILESC/C=C/COC(=O)C(C)NC(=O)C(F)(F)F
InChIInChI=1S/C9H12F3NO3/c1-3-4-5-16-7(14)6(2)13-8(15)9(10,11)12/h3-4,6H,5H2,1-2H3,(H,13,15)/b4-3+
InChIKeyXOUBZDRTLVXXRR-ONEGZZNKSA-N
XLogP1.17
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.19
LogP ≤ 51.17
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
(Z)-But-2-en-1-yl 2-(2,2,2-trifluoroacetamido)acetate
CID 86715158
[(E)-hex-4-en-3-yl] 2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 15223925
N-(Trifluoroacetyl)glycine allyl ester
CID 21630312
But-2-enyl 2-[(2,2,2-trifluoroacetyl)amino]acetate
CID 54456764
Ethyl 4,4,4-trifluoro-2-(prop-2-enoxycarbonylamino)butanoate
CID 126536712
(2S)-3-prop-2-enoxy-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 138558146
3-(Prop-2-en-1-yloxy)-2-(2,2,2-trifluoroacetamido)propanoic acid
CID 138558147
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

Frequently Asked Questions

What is the IUPAC name of [(E)-but-2-enyl] 2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The IUPAC name of [(E)-but-2-enyl] 2-[(2,2,2-trifluoroacetyl)amino]propanoate (CID 11128377) is [(E)-but-2-enyl] 2-[(2,2,2-trifluoroacetyl)amino]propanoate.
What is the SMILES notation for [(E)-but-2-enyl] 2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The canonical SMILES for [(E)-but-2-enyl] 2-[(2,2,2-trifluoroacetyl)amino]propanoate is C/C=C/COC(=O)C(C)NC(=O)C(F)(F)F.
What is the InChIKey of [(E)-but-2-enyl] 2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The InChIKey is XOUBZDRTLVXXRR-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H12F3NO3/c1-3-4-5-16-7(14)6(2)13-8(15)9(10,11)12/h3-4,6H,5H2,1-2H3,(H,13,15)/b4-3+.
What are the key properties of [(E)-but-2-enyl] 2-[(2,2,2-trifluoroacetyl)amino]propanoate?
[(E)-but-2-enyl] 2-[(2,2,2-trifluoroacetyl)amino]propanoate has a molecular weight of 239.19 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-but-2-enyl] 2-[(2,2,2-trifluoroacetyl)amino]propanoate is sourced from PubChem (CID 11128377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).