N-[2-(2,2,2-trifluoroethoxy)ethyl]but-2-enamide

C8H12F3NO2 — CID 112725256

IUPACN-[2-(2,2,2-trifluoroethoxy)ethyl]but-2-enamide
SMILESCC=CC(=O)NCCOCC(F)(F)F
InChIInChI=1S/C8H12F3NO2/c1-2-3-7(13)12-4-5-14-6-8(9,10)11/h2-3H,4-6H2,1H3,(H,12,13)
InChIKeyLZZLPSGCTMKLCR-UHFFFAOYSA-N
MW211.18 g/mol
LogP1.26
Rot. Bonds5

About N-[2-(2,2,2-trifluoroethoxy)ethyl]but-2-enamide

N-[2-(2,2,2-trifluoroethoxy)ethyl]but-2-enamide (PubChem CID 112725256) has the molecular formula C8H12F3NO2 and a molecular weight of 211.18 g/mol. Its IUPAC name is N-[2-(2,2,2-trifluoroethoxy)ethyl]but-2-enamide.

Molecular Properties

Compound NameN-[2-(2,2,2-trifluoroethoxy)ethyl]but-2-enamide
PubChem CID112725256
Molecular FormulaC8H12F3NO2
Molecular Weight211.18 g/mol
Exact Mass211.08
IUPAC NameN-[2-(2,2,2-trifluoroethoxy)ethyl]but-2-enamide
SMILESCC=CC(=O)NCCOCC(F)(F)F
InChIInChI=1S/C8H12F3NO2/c1-2-3-7(13)12-4-5-14-6-8(9,10)11/h2-3H,4-6H2,1H3,(H,12,13)
InChIKeyLZZLPSGCTMKLCR-UHFFFAOYSA-N
XLogP1.26
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.18
LogP ≤ 51.26
H-Bond Donors ≤ 51
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 N-[2-(2,2,2-trifluoroethoxy)ethyl]but-2-enamide 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 N-[2-(2,2,2-trifluoroethoxy)ethyl]but-2-enamide?
The IUPAC name of N-[2-(2,2,2-trifluoroethoxy)ethyl]but-2-enamide (CID 112725256) is N-[2-(2,2,2-trifluoroethoxy)ethyl]but-2-enamide.
What is the SMILES notation for N-[2-(2,2,2-trifluoroethoxy)ethyl]but-2-enamide?
The canonical SMILES for N-[2-(2,2,2-trifluoroethoxy)ethyl]but-2-enamide is CC=CC(=O)NCCOCC(F)(F)F.
What is the InChIKey of N-[2-(2,2,2-trifluoroethoxy)ethyl]but-2-enamide?
The InChIKey is LZZLPSGCTMKLCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO2/c1-2-3-7(13)12-4-5-14-6-8(9,10)11/h2-3H,4-6H2,1H3,(H,12,13).
What are the key properties of N-[2-(2,2,2-trifluoroethoxy)ethyl]but-2-enamide?
N-[2-(2,2,2-trifluoroethoxy)ethyl]but-2-enamide has a molecular weight of 211.18 g/mol, XLogP of 1.26, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,2,2-trifluoroethoxy)ethyl]but-2-enamide is sourced from PubChem (CID 112725256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).