(E)-4-(2,2,2-trifluoroethylamino)but-2-enoic acid

C6H8F3NO2 — CID 103235306

IUPAC(E)-4-(2,2,2-trifluoroethylamino)but-2-enoic acid
SMILESO=C(O)/C=C/CNCC(F)(F)F
InChIInChI=1S/C6H8F3NO2/c7-6(8,9)4-10-3-1-2-5(11)12/h1-2,10H,3-4H2,(H,11,12)/b2-1+
InChIKeyBEPGFKMPCWVFLO-OWOJBTEDSA-N
MW183.13 g/mol
LogP0.78
Rot. Bonds4

About (E)-4-(2,2,2-trifluoroethylamino)but-2-enoic acid

(E)-4-(2,2,2-trifluoroethylamino)but-2-enoic acid (PubChem CID 103235306) has the molecular formula C6H8F3NO2 and a molecular weight of 183.13 g/mol. Its IUPAC name is (E)-4-(2,2,2-trifluoroethylamino)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(2,2,2-trifluoroethylamino)but-2-enoic acid
PubChem CID103235306
Molecular FormulaC6H8F3NO2
Molecular Weight183.13 g/mol
Exact Mass183.05
IUPAC Name(E)-4-(2,2,2-trifluoroethylamino)but-2-enoic acid
SMILESO=C(O)/C=C/CNCC(F)(F)F
InChIInChI=1S/C6H8F3NO2/c7-6(8,9)4-10-3-1-2-5(11)12/h1-2,10H,3-4H2,(H,11,12)/b2-1+
InChIKeyBEPGFKMPCWVFLO-OWOJBTEDSA-N
XLogP0.78
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.13
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-4-(2,2,2-trifluoroethylamino)but-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2Z)-4-(allylamino)-4-oxo-2-butenoic acid
CID 1551409
(Z)-but-2-enedioic acid;N-prop-2-enylprop-2-en-1-amine;hydrochloride
CID 87270444
4-(Allylamino)-4-oxo-2-butenoic acid
CID 1551411
(Z)-but-2-enedioic acid;N-prop-2-enylprop-2-en-1-amine
CID 117690592
4-Oxo-4-[(2,2,2-trifluoroethyl)amino]but-2-enoic acid
CID 53785024
(2Z)-3-[(2,2,2-Trifluoroethyl)carbamoyl]prop-2-enoic acid
CID 87627185
(2Z)-4-aminobut-2-enoicacid,trifluoroaceticacid
CID 89487987
(E)-4-(3-fluoropropylamino)but-2-enoic acid
CID 89541884
(E)-4-(2-fluoroethylamino)-4-oxobut-2-enoic acid
CID 130160499
(E)-4-aminobut-2-enoic acid;methyl 2,2,2-trifluoroacetate
CID 160023046
4-Aminobut-2-enoic acid;2,2,2-trifluoroacetic acid
CID 162341532
4-(3-Fluoropropylamino)but-2-enoic acid
CID 173508108

Frequently Asked Questions

What is the IUPAC name of (E)-4-(2,2,2-trifluoroethylamino)but-2-enoic acid?
The IUPAC name of (E)-4-(2,2,2-trifluoroethylamino)but-2-enoic acid (CID 103235306) is (E)-4-(2,2,2-trifluoroethylamino)but-2-enoic acid.
What is the SMILES notation for (E)-4-(2,2,2-trifluoroethylamino)but-2-enoic acid?
The canonical SMILES for (E)-4-(2,2,2-trifluoroethylamino)but-2-enoic acid is O=C(O)/C=C/CNCC(F)(F)F.
What is the InChIKey of (E)-4-(2,2,2-trifluoroethylamino)but-2-enoic acid?
The InChIKey is BEPGFKMPCWVFLO-OWOJBTEDSA-N. The full InChI is InChI=1S/C6H8F3NO2/c7-6(8,9)4-10-3-1-2-5(11)12/h1-2,10H,3-4H2,(H,11,12)/b2-1+.
What are the key properties of (E)-4-(2,2,2-trifluoroethylamino)but-2-enoic acid?
(E)-4-(2,2,2-trifluoroethylamino)but-2-enoic acid has a molecular weight of 183.13 g/mol, XLogP of 0.78, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2,2,2-trifluoroethylamino)but-2-enoic acid is sourced from PubChem (CID 103235306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).