3-methyl-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]but-2-enamide

C9H13F3N2O2 — CID 108932627

IUPAC3-methyl-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]but-2-enamide
SMILESCC(C)=CC(=O)NCCNC(=O)C(F)(F)F
InChIInChI=1S/C9H13F3N2O2/c1-6(2)5-7(15)13-3-4-14-8(16)9(10,11)12/h5H,3-4H2,1-2H3,(H,13,15)(H,14,16)
InChIKeyILEOVKLFPXJTGF-UHFFFAOYSA-N
MW238.21 g/mol
LogP0.75
Rot. Bonds4

About 3-methyl-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]but-2-enamide

3-methyl-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]but-2-enamide (PubChem CID 108932627) has the molecular formula C9H13F3N2O2 and a molecular weight of 238.21 g/mol. Its IUPAC name is 3-methyl-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]but-2-enamide.

Molecular Properties

Compound Name3-methyl-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]but-2-enamide
PubChem CID108932627
Molecular FormulaC9H13F3N2O2
Molecular Weight238.21 g/mol
Exact Mass238.09
IUPAC Name3-methyl-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]but-2-enamide
SMILESCC(C)=CC(=O)NCCNC(=O)C(F)(F)F
InChIInChI=1S/C9H13F3N2O2/c1-6(2)5-7(15)13-3-4-14-8(16)9(10,11)12/h5H,3-4H2,1-2H3,(H,13,15)(H,14,16)
InChIKeyILEOVKLFPXJTGF-UHFFFAOYSA-N
XLogP0.75
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.21
LogP ≤ 50.75
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 3-methyl-N-[2-[(2,2,2-trifluoroacetyl)amino]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

Related Compounds

4-[(1-Ammoniopropan-2-yl)amino]-1,1,1-trifluoro-4-oxobut-2-en-2-olate
CID 154926118
(Z)-4,4,4-trifluoro-3-methyl-N-propan-2-ylbut-2-enamide
CID 88970861
(E)-4,4,4-trifluoro-3-methyl-N-propan-2-ylbut-2-enamide
CID 89037402
(E)-4,4,4-trifluoro-3-methyl-N-prop-2-ynylbut-2-enamide
CID 89976181
(E)-N-ethyl-4,4,4-trifluoro-3-methylbut-2-enamide
CID 89976290
(E)-N-(cyanomethyl)-4,4,4-trifluoro-3-methylbut-2-enamide
CID 89976300
(E)-4,4,4-trifluoro-3-methyl-N-prop-2-enylbut-2-enamide
CID 89976344
(E)-N-[(2Z)-2-aminopenta-2,4-dienyl]-4,4,4-trifluoro-3-methylbut-2-enamide
CID 121464234
(E)-N-ethyl-4,4-difluoro-4-iodo-3-methylbut-2-enamide
CID 121464250
4,4,4-trifluoro-N-(3-methoxypropyl)-3-methylbut-2-enamide
CID 123178289
N-ethyl-4,4,4-trifluoro-3-methylbut-2-enamide
CID 123389705
4,4,4-trifluoro-3-methyl-N-propan-2-ylbut-2-enamide
CID 123567610

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]but-2-enamide?
The IUPAC name of 3-methyl-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]but-2-enamide (CID 108932627) is 3-methyl-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]but-2-enamide.
What is the SMILES notation for 3-methyl-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]but-2-enamide?
The canonical SMILES for 3-methyl-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]but-2-enamide is CC(C)=CC(=O)NCCNC(=O)C(F)(F)F.
What is the InChIKey of 3-methyl-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]but-2-enamide?
The InChIKey is ILEOVKLFPXJTGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O2/c1-6(2)5-7(15)13-3-4-14-8(16)9(10,11)12/h5H,3-4H2,1-2H3,(H,13,15)(H,14,16).
What are the key properties of 3-methyl-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]but-2-enamide?
3-methyl-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]but-2-enamide has a molecular weight of 238.21 g/mol, XLogP of 0.75, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]but-2-enamide is sourced from PubChem (CID 108932627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).