2,2,2-trifluoroethyl (Z)-3-aminobut-2-enoate

C6H8F3NO2 — CID 19107499

IUPAC2,2,2-trifluoroethyl (Z)-3-aminobut-2-enoate
SMILESC/C(N)=C/C(=O)OCC(F)(F)F
InChIInChI=1S/C6H8F3NO2/c1-4(10)2-5(11)12-3-6(7,8)9/h2H,3,10H2,1H3/b4-2-
InChIKeyFTWVSFKTRVFPLU-RQOWECAXSA-N
MW183.13 g/mol
LogP0.95
Rot. Bonds2

About 2,2,2-trifluoroethyl (Z)-3-aminobut-2-enoate

2,2,2-trifluoroethyl (Z)-3-aminobut-2-enoate (PubChem CID 19107499) has the molecular formula C6H8F3NO2 and a molecular weight of 183.13 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl (Z)-3-aminobut-2-enoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl (Z)-3-aminobut-2-enoate
PubChem CID19107499
Molecular FormulaC6H8F3NO2
Molecular Weight183.13 g/mol
Exact Mass183.05
IUPAC Name2,2,2-trifluoroethyl (Z)-3-aminobut-2-enoate
SMILESC/C(N)=C/C(=O)OCC(F)(F)F
InChIInChI=1S/C6H8F3NO2/c1-4(10)2-5(11)12-3-6(7,8)9/h2H,3,10H2,1H3/b4-2-
InChIKeyFTWVSFKTRVFPLU-RQOWECAXSA-N
XLogP0.95
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.13
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,2,2-trifluoroethyl (Z)-3-aminobut-2-enoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl (Z)-3-aminobut-2-enoate?
The IUPAC name of 2,2,2-trifluoroethyl (Z)-3-aminobut-2-enoate (CID 19107499) is 2,2,2-trifluoroethyl (Z)-3-aminobut-2-enoate.
What is the SMILES notation for 2,2,2-trifluoroethyl (Z)-3-aminobut-2-enoate?
The canonical SMILES for 2,2,2-trifluoroethyl (Z)-3-aminobut-2-enoate is C/C(N)=C/C(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl (Z)-3-aminobut-2-enoate?
The InChIKey is FTWVSFKTRVFPLU-RQOWECAXSA-N. The full InChI is InChI=1S/C6H8F3NO2/c1-4(10)2-5(11)12-3-6(7,8)9/h2H,3,10H2,1H3/b4-2-.
What are the key properties of 2,2,2-trifluoroethyl (Z)-3-aminobut-2-enoate?
2,2,2-trifluoroethyl (Z)-3-aminobut-2-enoate has a molecular weight of 183.13 g/mol, XLogP of 0.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl (Z)-3-aminobut-2-enoate is sourced from PubChem (CID 19107499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).