N-(2,2-difluoro-3-hydroxypropyl)-3-methylbut-2-enamide

C8H13F2NO2 — CID 104857212

IUPACN-(2,2-difluoro-3-hydroxypropyl)-3-methylbut-2-enamide
SMILESCC(C)=CC(=O)NCC(F)(F)CO
InChIInChI=1S/C8H13F2NO2/c1-6(2)3-7(13)11-4-8(9,10)5-12/h3,12H,4-5H2,1-2H3,(H,11,13)
InChIKeyLQTFEQVFFZFHNV-UHFFFAOYSA-N
MW193.19 g/mol
LogP0.70
Rot. Bonds4

About N-(2,2-difluoro-3-hydroxypropyl)-3-methylbut-2-enamide

N-(2,2-difluoro-3-hydroxypropyl)-3-methylbut-2-enamide (PubChem CID 104857212) has the molecular formula C8H13F2NO2 and a molecular weight of 193.19 g/mol. Its IUPAC name is N-(2,2-difluoro-3-hydroxypropyl)-3-methylbut-2-enamide.

Molecular Properties

Compound NameN-(2,2-difluoro-3-hydroxypropyl)-3-methylbut-2-enamide
PubChem CID104857212
Molecular FormulaC8H13F2NO2
Molecular Weight193.19 g/mol
Exact Mass193.09
IUPAC NameN-(2,2-difluoro-3-hydroxypropyl)-3-methylbut-2-enamide
SMILESCC(C)=CC(=O)NCC(F)(F)CO
InChIInChI=1S/C8H13F2NO2/c1-6(2)3-7(13)11-4-8(9,10)5-12/h3,12H,4-5H2,1-2H3,(H,11,13)
InChIKeyLQTFEQVFFZFHNV-UHFFFAOYSA-N
XLogP0.70
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.19
LogP ≤ 50.70
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 N-(2,2-difluoro-3-hydroxypropyl)-3-methylbut-2-enamide?
The IUPAC name of N-(2,2-difluoro-3-hydroxypropyl)-3-methylbut-2-enamide (CID 104857212) is N-(2,2-difluoro-3-hydroxypropyl)-3-methylbut-2-enamide.
What is the SMILES notation for N-(2,2-difluoro-3-hydroxypropyl)-3-methylbut-2-enamide?
The canonical SMILES for N-(2,2-difluoro-3-hydroxypropyl)-3-methylbut-2-enamide is CC(C)=CC(=O)NCC(F)(F)CO.
What is the InChIKey of N-(2,2-difluoro-3-hydroxypropyl)-3-methylbut-2-enamide?
The InChIKey is LQTFEQVFFZFHNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F2NO2/c1-6(2)3-7(13)11-4-8(9,10)5-12/h3,12H,4-5H2,1-2H3,(H,11,13).
What are the key properties of N-(2,2-difluoro-3-hydroxypropyl)-3-methylbut-2-enamide?
N-(2,2-difluoro-3-hydroxypropyl)-3-methylbut-2-enamide has a molecular weight of 193.19 g/mol, XLogP of 0.70, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoro-3-hydroxypropyl)-3-methylbut-2-enamide is sourced from PubChem (CID 104857212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).