N-(difluoromethylsulfonyl)-3-methylbut-2-enamide

C6H9F2NO3S — CID 130978148

IUPACN-(difluoromethylsulfonyl)-3-methylbut-2-enamide
SMILESCC(C)=CC(=O)NS(=O)(=O)C(F)F
InChIInChI=1S/C6H9F2NO3S/c1-4(2)3-5(10)9-13(11,12)6(7)8/h3,6H,1-2H3,(H,9,10)
InChIKeyRLEPDBGKASGFSB-UHFFFAOYSA-N
MW213.20 g/mol
LogP0.62
Rot. Bonds3

About N-(difluoromethylsulfonyl)-3-methylbut-2-enamide

N-(difluoromethylsulfonyl)-3-methylbut-2-enamide (PubChem CID 130978148) has the molecular formula C6H9F2NO3S and a molecular weight of 213.20 g/mol. Its IUPAC name is N-(difluoromethylsulfonyl)-3-methylbut-2-enamide.

Molecular Properties

Compound NameN-(difluoromethylsulfonyl)-3-methylbut-2-enamide
PubChem CID130978148
Molecular FormulaC6H9F2NO3S
Molecular Weight213.20 g/mol
Exact Mass213.03
IUPAC NameN-(difluoromethylsulfonyl)-3-methylbut-2-enamide
SMILESCC(C)=CC(=O)NS(=O)(=O)C(F)F
InChIInChI=1S/C6H9F2NO3S/c1-4(2)3-5(10)9-13(11,12)6(7)8/h3,6H,1-2H3,(H,9,10)
InChIKeyRLEPDBGKASGFSB-UHFFFAOYSA-N
XLogP0.62
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.20
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(difluoromethylsulfonyl)-3-methylbut-2-enamide?
The IUPAC name of N-(difluoromethylsulfonyl)-3-methylbut-2-enamide (CID 130978148) is N-(difluoromethylsulfonyl)-3-methylbut-2-enamide.
What is the SMILES notation for N-(difluoromethylsulfonyl)-3-methylbut-2-enamide?
The canonical SMILES for N-(difluoromethylsulfonyl)-3-methylbut-2-enamide is CC(C)=CC(=O)NS(=O)(=O)C(F)F.
What is the InChIKey of N-(difluoromethylsulfonyl)-3-methylbut-2-enamide?
The InChIKey is RLEPDBGKASGFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F2NO3S/c1-4(2)3-5(10)9-13(11,12)6(7)8/h3,6H,1-2H3,(H,9,10).
What are the key properties of N-(difluoromethylsulfonyl)-3-methylbut-2-enamide?
N-(difluoromethylsulfonyl)-3-methylbut-2-enamide has a molecular weight of 213.20 g/mol, XLogP of 0.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(difluoromethylsulfonyl)-3-methylbut-2-enamide is sourced from PubChem (CID 130978148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).