N-(3,3-difluorocyclobutyl)-3-methylbut-2-enamide

C9H13F2NO — CID 126994062

IUPACN-(3,3-difluorocyclobutyl)-3-methylbut-2-enamide
SMILESCC(C)=CC(=O)NC1CC(F)(F)C1
InChIInChI=1S/C9H13F2NO/c1-6(2)3-8(13)12-7-4-9(10,11)5-7/h3,7H,4-5H2,1-2H3,(H,12,13)
InChIKeyUAQLCPYMEPWMAR-UHFFFAOYSA-N
MW189.20 g/mol
LogP1.87
Rot. Bonds2

About N-(3,3-difluorocyclobutyl)-3-methylbut-2-enamide

N-(3,3-difluorocyclobutyl)-3-methylbut-2-enamide (PubChem CID 126994062) has the molecular formula C9H13F2NO and a molecular weight of 189.20 g/mol. Its IUPAC name is N-(3,3-difluorocyclobutyl)-3-methylbut-2-enamide.

Molecular Properties

Compound NameN-(3,3-difluorocyclobutyl)-3-methylbut-2-enamide
PubChem CID126994062
Molecular FormulaC9H13F2NO
Molecular Weight189.20 g/mol
Exact Mass189.10
IUPAC NameN-(3,3-difluorocyclobutyl)-3-methylbut-2-enamide
SMILESCC(C)=CC(=O)NC1CC(F)(F)C1
InChIInChI=1S/C9H13F2NO/c1-6(2)3-8(13)12-7-4-9(10,11)5-7/h3,7H,4-5H2,1-2H3,(H,12,13)
InChIKeyUAQLCPYMEPWMAR-UHFFFAOYSA-N
XLogP1.87
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.20
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-(3,3-difluorocyclobutyl)-3-methylbut-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3,3-difluorocyclobutyl)-3-methylbut-2-enamide?
The IUPAC name of N-(3,3-difluorocyclobutyl)-3-methylbut-2-enamide (CID 126994062) is N-(3,3-difluorocyclobutyl)-3-methylbut-2-enamide.
What is the SMILES notation for N-(3,3-difluorocyclobutyl)-3-methylbut-2-enamide?
The canonical SMILES for N-(3,3-difluorocyclobutyl)-3-methylbut-2-enamide is CC(C)=CC(=O)NC1CC(F)(F)C1.
What is the InChIKey of N-(3,3-difluorocyclobutyl)-3-methylbut-2-enamide?
The InChIKey is UAQLCPYMEPWMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2NO/c1-6(2)3-8(13)12-7-4-9(10,11)5-7/h3,7H,4-5H2,1-2H3,(H,12,13).
What are the key properties of N-(3,3-difluorocyclobutyl)-3-methylbut-2-enamide?
N-(3,3-difluorocyclobutyl)-3-methylbut-2-enamide has a molecular weight of 189.20 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-difluorocyclobutyl)-3-methylbut-2-enamide is sourced from PubChem (CID 126994062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).