4,4,4-trifluoro-3-(methylamino)but-2-enoic acid

C5H6F3NO2 — CID 141069783

IUPAC4,4,4-trifluoro-3-(methylamino)but-2-enoic acid
SMILESCNC(=CC(=O)O)C(F)(F)F
InChIInChI=1S/C5H6F3NO2/c1-9-3(2-4(10)11)5(6,7)8/h2,9H,1H3,(H,10,11)
InChIKeyCZMAEIPDZACSJG-UHFFFAOYSA-N
MW169.10 g/mol
LogP0.74
Rot. Bonds2

About 4,4,4-trifluoro-3-(methylamino)but-2-enoic acid

4,4,4-trifluoro-3-(methylamino)but-2-enoic acid (PubChem CID 141069783) has the molecular formula C5H6F3NO2 and a molecular weight of 169.10 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-(methylamino)but-2-enoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-3-(methylamino)but-2-enoic acid
PubChem CID141069783
Molecular FormulaC5H6F3NO2
Molecular Weight169.10 g/mol
Exact Mass169.04
IUPAC Name4,4,4-trifluoro-3-(methylamino)but-2-enoic acid
SMILESCNC(=CC(=O)O)C(F)(F)F
InChIInChI=1S/C5H6F3NO2/c1-9-3(2-4(10)11)5(6,7)8/h2,9H,1H3,(H,10,11)
InChIKeyCZMAEIPDZACSJG-UHFFFAOYSA-N
XLogP0.74
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.10
LogP ≤ 50.74
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 4,4,4-trifluoro-3-(methylamino)but-2-enoic acid?
The IUPAC name of 4,4,4-trifluoro-3-(methylamino)but-2-enoic acid (CID 141069783) is 4,4,4-trifluoro-3-(methylamino)but-2-enoic acid.
What is the SMILES notation for 4,4,4-trifluoro-3-(methylamino)but-2-enoic acid?
The canonical SMILES for 4,4,4-trifluoro-3-(methylamino)but-2-enoic acid is CNC(=CC(=O)O)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-(methylamino)but-2-enoic acid?
The InChIKey is CZMAEIPDZACSJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F3NO2/c1-9-3(2-4(10)11)5(6,7)8/h2,9H,1H3,(H,10,11).
What are the key properties of 4,4,4-trifluoro-3-(methylamino)but-2-enoic acid?
4,4,4-trifluoro-3-(methylamino)but-2-enoic acid has a molecular weight of 169.10 g/mol, XLogP of 0.74, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-(methylamino)but-2-enoic acid is sourced from PubChem (CID 141069783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).