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

C8H13F2NO2 — CID 103769956

IUPACN-(3,3-difluoro-2-hydroxypropyl)-3-methylbut-2-enamide
SMILESCC(C)=CC(=O)NCC(O)C(F)F
InChIInChI=1S/C8H13F2NO2/c1-5(2)3-7(13)11-4-6(12)8(9)10/h3,6,8,12H,4H2,1-2H3,(H,11,13)
InChIKeyNKEGPGSPBRUDBA-UHFFFAOYSA-N
MW193.19 g/mol
LogP0.69
Rot. Bonds4

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

N-(3,3-difluoro-2-hydroxypropyl)-3-methylbut-2-enamide (PubChem CID 103769956) has the molecular formula C8H13F2NO2 and a molecular weight of 193.19 g/mol. Its IUPAC name is N-(3,3-difluoro-2-hydroxypropyl)-3-methylbut-2-enamide.

Molecular Properties

Compound NameN-(3,3-difluoro-2-hydroxypropyl)-3-methylbut-2-enamide
PubChem CID103769956
Molecular FormulaC8H13F2NO2
Molecular Weight193.19 g/mol
Exact Mass193.09
IUPAC NameN-(3,3-difluoro-2-hydroxypropyl)-3-methylbut-2-enamide
SMILESCC(C)=CC(=O)NCC(O)C(F)F
InChIInChI=1S/C8H13F2NO2/c1-5(2)3-7(13)11-4-6(12)8(9)10/h3,6,8,12H,4H2,1-2H3,(H,11,13)
InChIKeyNKEGPGSPBRUDBA-UHFFFAOYSA-N
XLogP0.69
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 ≤ 50.69
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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Related Compounds

4,4,4-trifluoro-N-(3-methoxypropyl)-3-methylbut-2-enamide
CID 123178289
N-(2-hydroxyethyl)-3-methylbut-2-enamide
CID 356841
(Z)-2-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)pent-2-enamide
CID 103730634
3-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)but-2-enamide
CID 103730652
N-(3,3,3-trifluoro-2-hydroxypropyl)hexa-2,4-dienamide
CID 103755773
(E)-N-(3,3,3-trifluoro-2-hydroxypropyl)but-2-enamide
CID 103755858
(E)-N-(3,3-difluoro-2-hydroxypropyl)but-2-enamide
CID 103769589
(Z)-N-(3,3-difluoro-2-hydroxypropyl)-2-methylpent-2-enamide
CID 103769682
N-(3,3-difluoro-2-hydroxypropyl)hexa-2,4-dienamide
CID 103770311
N-(2,2-difluoro-3-hydroxypropyl)-3-methylbut-2-enamide
CID 104857212
N-(3,3,3-trifluoro-2-hydroxypropyl)prop-2-enamide
CID 105644620
N-(3,3-difluoro-2-hydroxypropyl)prop-2-enamide
CID 105644637

Frequently Asked Questions

What is the IUPAC name of N-(3,3-difluoro-2-hydroxypropyl)-3-methylbut-2-enamide?
The IUPAC name of N-(3,3-difluoro-2-hydroxypropyl)-3-methylbut-2-enamide (CID 103769956) is N-(3,3-difluoro-2-hydroxypropyl)-3-methylbut-2-enamide.
What is the SMILES notation for N-(3,3-difluoro-2-hydroxypropyl)-3-methylbut-2-enamide?
The canonical SMILES for N-(3,3-difluoro-2-hydroxypropyl)-3-methylbut-2-enamide is CC(C)=CC(=O)NCC(O)C(F)F.
What is the InChIKey of N-(3,3-difluoro-2-hydroxypropyl)-3-methylbut-2-enamide?
The InChIKey is NKEGPGSPBRUDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F2NO2/c1-5(2)3-7(13)11-4-6(12)8(9)10/h3,6,8,12H,4H2,1-2H3,(H,11,13).
What are the key properties of N-(3,3-difluoro-2-hydroxypropyl)-3-methylbut-2-enamide?
N-(3,3-difluoro-2-hydroxypropyl)-3-methylbut-2-enamide has a molecular weight of 193.19 g/mol, XLogP of 0.69, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-difluoro-2-hydroxypropyl)-3-methylbut-2-enamide is sourced from PubChem (CID 103769956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).