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

C5H6F3NO2 — CID 87969006

IUPAC(Z)-4,4,4-trifluoro-3-(methylamino)but-2-enoic acid
SMILESCN/C(=C\C(=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)/b3-2-
InChIKeyCZMAEIPDZACSJG-IHWYPQMZSA-N
MW169.10 g/mol
LogP0.74
Rot. Bonds2

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

(Z)-4,4,4-trifluoro-3-(methylamino)but-2-enoic acid (PubChem CID 87969006) has the molecular formula C5H6F3NO2 and a molecular weight of 169.10 g/mol. Its IUPAC name is (Z)-4,4,4-trifluoro-3-(methylamino)but-2-enoic acid.

Molecular Properties

Compound Name(Z)-4,4,4-trifluoro-3-(methylamino)but-2-enoic acid
PubChem CID87969006
Molecular FormulaC5H6F3NO2
Molecular Weight169.10 g/mol
Exact Mass169.04
IUPAC Name(Z)-4,4,4-trifluoro-3-(methylamino)but-2-enoic acid
SMILESCN/C(=C\C(=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)/b3-2-
InChIKeyCZMAEIPDZACSJG-IHWYPQMZSA-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 (Z)-4,4,4-trifluoro-3-(methylamino)but-2-enoic acid?
The IUPAC name of (Z)-4,4,4-trifluoro-3-(methylamino)but-2-enoic acid (CID 87969006) is (Z)-4,4,4-trifluoro-3-(methylamino)but-2-enoic acid.
What is the SMILES notation for (Z)-4,4,4-trifluoro-3-(methylamino)but-2-enoic acid?
The canonical SMILES for (Z)-4,4,4-trifluoro-3-(methylamino)but-2-enoic acid is CN/C(=C\C(=O)O)C(F)(F)F.
What is the InChIKey of (Z)-4,4,4-trifluoro-3-(methylamino)but-2-enoic acid?
The InChIKey is CZMAEIPDZACSJG-IHWYPQMZSA-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)/b3-2-.
What are the key properties of (Z)-4,4,4-trifluoro-3-(methylamino)but-2-enoic acid?
(Z)-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 (Z)-4,4,4-trifluoro-3-(methylamino)but-2-enoic acid is sourced from PubChem (CID 87969006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).