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

C9H15F2NO2 — CID 107483154

IUPACN-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-methylbut-2-enamide
SMILESCC(C)=CC(=O)N(CCO)CC(F)F
InChIInChI=1S/C9H15F2NO2/c1-7(2)5-9(14)12(3-4-13)6-8(10)11/h5,8,13H,3-4,6H2,1-2H3
InChIKeyCBMMHWYQPCYBQG-UHFFFAOYSA-N
MW207.22 g/mol
LogP1.04
Rot. Bonds5

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

N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-methylbut-2-enamide (PubChem CID 107483154) has the molecular formula C9H15F2NO2 and a molecular weight of 207.22 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-methylbut-2-enamide.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-methylbut-2-enamide
PubChem CID107483154
Molecular FormulaC9H15F2NO2
Molecular Weight207.22 g/mol
Exact Mass207.11
IUPAC NameN-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-methylbut-2-enamide
SMILESCC(C)=CC(=O)N(CCO)CC(F)F
InChIInChI=1S/C9H15F2NO2/c1-7(2)5-9(14)12(3-4-13)6-8(10)11/h5,8,13H,3-4,6H2,1-2H3
InChIKeyCBMMHWYQPCYBQG-UHFFFAOYSA-N
XLogP1.04
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.22
LogP ≤ 51.04
H-Bond Donors ≤ 51
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-difluoroethyl)-N-(2-hydroxyethyl)-3-methylbut-2-enamide?
The IUPAC name of N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-methylbut-2-enamide (CID 107483154) is N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-methylbut-2-enamide.
What is the SMILES notation for N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-methylbut-2-enamide?
The canonical SMILES for N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-methylbut-2-enamide is CC(C)=CC(=O)N(CCO)CC(F)F.
What is the InChIKey of N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-methylbut-2-enamide?
The InChIKey is CBMMHWYQPCYBQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2NO2/c1-7(2)5-9(14)12(3-4-13)6-8(10)11/h5,8,13H,3-4,6H2,1-2H3.
What are the key properties of N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-methylbut-2-enamide?
N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-methylbut-2-enamide has a molecular weight of 207.22 g/mol, XLogP of 1.04, 5 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)-3-methylbut-2-enamide is sourced from PubChem (CID 107483154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).