N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)but-3-enamide

C8H13F2NO2 — CID 107482503

IUPACN-(2,2-difluoroethyl)-N-(2-hydroxyethyl)but-3-enamide
SMILESC=CCC(=O)N(CCO)CC(F)F
InChIInChI=1S/C8H13F2NO2/c1-2-3-8(13)11(4-5-12)6-7(9)10/h2,7,12H,1,3-6H2
InChIKeyOBWNOZWTDJUUGQ-UHFFFAOYSA-N
MW193.19 g/mol
LogP0.65
Rot. Bonds6

About N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)but-3-enamide

N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)but-3-enamide (PubChem CID 107482503) has the molecular formula C8H13F2NO2 and a molecular weight of 193.19 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)but-3-enamide.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-N-(2-hydroxyethyl)but-3-enamide
PubChem CID107482503
Molecular FormulaC8H13F2NO2
Molecular Weight193.19 g/mol
Exact Mass193.09
IUPAC NameN-(2,2-difluoroethyl)-N-(2-hydroxyethyl)but-3-enamide
SMILESC=CCC(=O)N(CCO)CC(F)F
InChIInChI=1S/C8H13F2NO2/c1-2-3-8(13)11(4-5-12)6-7(9)10/h2,7,12H,1,3-6H2
InChIKeyOBWNOZWTDJUUGQ-UHFFFAOYSA-N
XLogP0.65
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.19
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)but-3-enamide?
The IUPAC name of N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)but-3-enamide (CID 107482503) is N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)but-3-enamide.
What is the SMILES notation for N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)but-3-enamide?
The canonical SMILES for N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)but-3-enamide is C=CCC(=O)N(CCO)CC(F)F.
What is the InChIKey of N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)but-3-enamide?
The InChIKey is OBWNOZWTDJUUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F2NO2/c1-2-3-8(13)11(4-5-12)6-7(9)10/h2,7,12H,1,3-6H2.
What are the key properties of N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)but-3-enamide?
N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)but-3-enamide has a molecular weight of 193.19 g/mol, XLogP of 0.65, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)but-3-enamide is sourced from PubChem (CID 107482503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).