(Z)-3-[(2,2,2-trifluoroacetyl)amino]but-2-enoic acid

C6H6F3NO3 — CID 134822090

IUPAC(Z)-3-[(2,2,2-trifluoroacetyl)amino]but-2-enoic acid
SMILESC/C(=C/C(=O)O)NC(=O)C(F)(F)F
InChIInChI=1S/C6H6F3NO3/c1-3(2-4(11)12)10-5(13)6(7,8)9/h2H,1H3,(H,10,13)(H,11,12)/b3-2-
InChIKeyJPOXFESPAAYALD-IHWYPQMZSA-N
MW197.11 g/mol
LogP0.65
Rot. Bonds2

About (Z)-3-[(2,2,2-trifluoroacetyl)amino]but-2-enoic acid

(Z)-3-[(2,2,2-trifluoroacetyl)amino]but-2-enoic acid (PubChem CID 134822090) has the molecular formula C6H6F3NO3 and a molecular weight of 197.11 g/mol. Its IUPAC name is (Z)-3-[(2,2,2-trifluoroacetyl)amino]but-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[(2,2,2-trifluoroacetyl)amino]but-2-enoic acid
PubChem CID134822090
Molecular FormulaC6H6F3NO3
Molecular Weight197.11 g/mol
Exact Mass197.03
IUPAC Name(Z)-3-[(2,2,2-trifluoroacetyl)amino]but-2-enoic acid
SMILESC/C(=C/C(=O)O)NC(=O)C(F)(F)F
InChIInChI=1S/C6H6F3NO3/c1-3(2-4(11)12)10-5(13)6(7,8)9/h2H,1H3,(H,10,13)(H,11,12)/b3-2-
InChIKeyJPOXFESPAAYALD-IHWYPQMZSA-N
XLogP0.65
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.11
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[(2,2,2-trifluoroacetyl)amino]but-2-enoic acid?
The IUPAC name of (Z)-3-[(2,2,2-trifluoroacetyl)amino]but-2-enoic acid (CID 134822090) is (Z)-3-[(2,2,2-trifluoroacetyl)amino]but-2-enoic acid.
What is the SMILES notation for (Z)-3-[(2,2,2-trifluoroacetyl)amino]but-2-enoic acid?
The canonical SMILES for (Z)-3-[(2,2,2-trifluoroacetyl)amino]but-2-enoic acid is C/C(=C/C(=O)O)NC(=O)C(F)(F)F.
What is the InChIKey of (Z)-3-[(2,2,2-trifluoroacetyl)amino]but-2-enoic acid?
The InChIKey is JPOXFESPAAYALD-IHWYPQMZSA-N. The full InChI is InChI=1S/C6H6F3NO3/c1-3(2-4(11)12)10-5(13)6(7,8)9/h2H,1H3,(H,10,13)(H,11,12)/b3-2-.
What are the key properties of (Z)-3-[(2,2,2-trifluoroacetyl)amino]but-2-enoic acid?
(Z)-3-[(2,2,2-trifluoroacetyl)amino]but-2-enoic acid has a molecular weight of 197.11 g/mol, XLogP of 0.65, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[(2,2,2-trifluoroacetyl)amino]but-2-enoic acid is sourced from PubChem (CID 134822090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).