N-(3,3-difluorobutan-2-yl)-3-methylbut-2-enamide

C9H15F2NO — CID 130892725

IUPACN-(3,3-difluorobutan-2-yl)-3-methylbut-2-enamide
SMILESCC(C)=CC(=O)NC(C)C(C)(F)F
InChIInChI=1S/C9H15F2NO/c1-6(2)5-8(13)12-7(3)9(4,10)11/h5,7H,1-4H3,(H,12,13)
InChIKeyYGCISCPYTKGHKJ-UHFFFAOYSA-N
MW191.22 g/mol
LogP2.11
Rot. Bonds3

About N-(3,3-difluorobutan-2-yl)-3-methylbut-2-enamide

N-(3,3-difluorobutan-2-yl)-3-methylbut-2-enamide (PubChem CID 130892725) has the molecular formula C9H15F2NO and a molecular weight of 191.22 g/mol. Its IUPAC name is N-(3,3-difluorobutan-2-yl)-3-methylbut-2-enamide.

Molecular Properties

Compound NameN-(3,3-difluorobutan-2-yl)-3-methylbut-2-enamide
PubChem CID130892725
Molecular FormulaC9H15F2NO
Molecular Weight191.22 g/mol
Exact Mass191.11
IUPAC NameN-(3,3-difluorobutan-2-yl)-3-methylbut-2-enamide
SMILESCC(C)=CC(=O)NC(C)C(C)(F)F
InChIInChI=1S/C9H15F2NO/c1-6(2)5-8(13)12-7(3)9(4,10)11/h5,7H,1-4H3,(H,12,13)
InChIKeyYGCISCPYTKGHKJ-UHFFFAOYSA-N
XLogP2.11
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.22
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-(3,3-difluorobutan-2-yl)-3-methylbut-2-enamide?
The IUPAC name of N-(3,3-difluorobutan-2-yl)-3-methylbut-2-enamide (CID 130892725) is N-(3,3-difluorobutan-2-yl)-3-methylbut-2-enamide.
What is the SMILES notation for N-(3,3-difluorobutan-2-yl)-3-methylbut-2-enamide?
The canonical SMILES for N-(3,3-difluorobutan-2-yl)-3-methylbut-2-enamide is CC(C)=CC(=O)NC(C)C(C)(F)F.
What is the InChIKey of N-(3,3-difluorobutan-2-yl)-3-methylbut-2-enamide?
The InChIKey is YGCISCPYTKGHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2NO/c1-6(2)5-8(13)12-7(3)9(4,10)11/h5,7H,1-4H3,(H,12,13).
What are the key properties of N-(3,3-difluorobutan-2-yl)-3-methylbut-2-enamide?
N-(3,3-difluorobutan-2-yl)-3-methylbut-2-enamide has a molecular weight of 191.22 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-difluorobutan-2-yl)-3-methylbut-2-enamide is sourced from PubChem (CID 130892725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).