3-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)but-2-enamide

C8H12F3NO2 — CID 103730652

IUPAC3-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)but-2-enamide
SMILESCC(C)=CC(=O)NCC(O)C(F)(F)F
InChIInChI=1S/C8H12F3NO2/c1-5(2)3-7(14)12-4-6(13)8(9,10)11/h3,6,13H,4H2,1-2H3,(H,12,14)
InChIKeyWRBPHSJHOHIOBP-UHFFFAOYSA-N
MW211.18 g/mol
LogP0.99
Rot. Bonds3

About 3-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)but-2-enamide

3-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)but-2-enamide (PubChem CID 103730652) has the molecular formula C8H12F3NO2 and a molecular weight of 211.18 g/mol. Its IUPAC name is 3-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)but-2-enamide.

Molecular Properties

Compound Name3-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)but-2-enamide
PubChem CID103730652
Molecular FormulaC8H12F3NO2
Molecular Weight211.18 g/mol
Exact Mass211.08
IUPAC Name3-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)but-2-enamide
SMILESCC(C)=CC(=O)NCC(O)C(F)(F)F
InChIInChI=1S/C8H12F3NO2/c1-5(2)3-7(14)12-4-6(13)8(9,10)11/h3,6,13H,4H2,1-2H3,(H,12,14)
InChIKeyWRBPHSJHOHIOBP-UHFFFAOYSA-N
XLogP0.99
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.18
LogP ≤ 50.99
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 3-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)but-2-enamide?
The IUPAC name of 3-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)but-2-enamide (CID 103730652) is 3-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)but-2-enamide.
What is the SMILES notation for 3-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)but-2-enamide?
The canonical SMILES for 3-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)but-2-enamide is CC(C)=CC(=O)NCC(O)C(F)(F)F.
What is the InChIKey of 3-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)but-2-enamide?
The InChIKey is WRBPHSJHOHIOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO2/c1-5(2)3-7(14)12-4-6(13)8(9,10)11/h3,6,13H,4H2,1-2H3,(H,12,14).
What are the key properties of 3-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)but-2-enamide?
3-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)but-2-enamide has a molecular weight of 211.18 g/mol, XLogP of 0.99, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)but-2-enamide is sourced from PubChem (CID 103730652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).