2,2-difluoro-3-methyl-N-(2-methylprop-2-enyl)butanamide

C9H15F2NO — CID 170205255

IUPAC2,2-difluoro-3-methyl-N-(2-methylprop-2-enyl)butanamide
SMILESC=C(C)CNC(=O)C(F)(F)C(C)C
InChIInChI=1S/C9H15F2NO/c1-6(2)5-12-8(13)9(10,11)7(3)4/h7H,1,5H2,2-4H3,(H,12,13)
InChIKeyNEXYHZMRWGAJGY-UHFFFAOYSA-N
MW191.22 g/mol
LogP1.97
Rot. Bonds4

About 2,2-difluoro-3-methyl-N-(2-methylprop-2-enyl)butanamide

2,2-difluoro-3-methyl-N-(2-methylprop-2-enyl)butanamide (PubChem CID 170205255) has the molecular formula C9H15F2NO and a molecular weight of 191.22 g/mol. Its IUPAC name is 2,2-difluoro-3-methyl-N-(2-methylprop-2-enyl)butanamide.

Molecular Properties

Compound Name2,2-difluoro-3-methyl-N-(2-methylprop-2-enyl)butanamide
PubChem CID170205255
Molecular FormulaC9H15F2NO
Molecular Weight191.22 g/mol
Exact Mass191.11
IUPAC Name2,2-difluoro-3-methyl-N-(2-methylprop-2-enyl)butanamide
SMILESC=C(C)CNC(=O)C(F)(F)C(C)C
InChIInChI=1S/C9H15F2NO/c1-6(2)5-12-8(13)9(10,11)7(3)4/h7H,1,5H2,2-4H3,(H,12,13)
InChIKeyNEXYHZMRWGAJGY-UHFFFAOYSA-N
XLogP1.97
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.22
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 2,2-difluoro-3-methyl-N-(2-methylprop-2-enyl)butanamide?
The IUPAC name of 2,2-difluoro-3-methyl-N-(2-methylprop-2-enyl)butanamide (CID 170205255) is 2,2-difluoro-3-methyl-N-(2-methylprop-2-enyl)butanamide.
What is the SMILES notation for 2,2-difluoro-3-methyl-N-(2-methylprop-2-enyl)butanamide?
The canonical SMILES for 2,2-difluoro-3-methyl-N-(2-methylprop-2-enyl)butanamide is C=C(C)CNC(=O)C(F)(F)C(C)C.
What is the InChIKey of 2,2-difluoro-3-methyl-N-(2-methylprop-2-enyl)butanamide?
The InChIKey is NEXYHZMRWGAJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2NO/c1-6(2)5-12-8(13)9(10,11)7(3)4/h7H,1,5H2,2-4H3,(H,12,13).
What are the key properties of 2,2-difluoro-3-methyl-N-(2-methylprop-2-enyl)butanamide?
2,2-difluoro-3-methyl-N-(2-methylprop-2-enyl)butanamide has a molecular weight of 191.22 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-methyl-N-(2-methylprop-2-enyl)butanamide is sourced from PubChem (CID 170205255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).