N-(3,3-difluorobutyl)-2-methylprop-2-enamide

C8H13F2NO — CID 146204379

IUPACN-(3,3-difluorobutyl)-2-methylprop-2-enamide
SMILESC=C(C)C(=O)NCCC(C)(F)F
InChIInChI=1S/C8H13F2NO/c1-6(2)7(12)11-5-4-8(3,9)10/h1,4-5H2,2-3H3,(H,11,12)
InChIKeyJIYLXHXNLFKSCA-UHFFFAOYSA-N
MW177.19 g/mol
LogP1.72
Rot. Bonds4

About N-(3,3-difluorobutyl)-2-methylprop-2-enamide

N-(3,3-difluorobutyl)-2-methylprop-2-enamide (PubChem CID 146204379) has the molecular formula C8H13F2NO and a molecular weight of 177.19 g/mol. Its IUPAC name is N-(3,3-difluorobutyl)-2-methylprop-2-enamide.

Molecular Properties

Compound NameN-(3,3-difluorobutyl)-2-methylprop-2-enamide
PubChem CID146204379
Molecular FormulaC8H13F2NO
Molecular Weight177.19 g/mol
Exact Mass177.10
IUPAC NameN-(3,3-difluorobutyl)-2-methylprop-2-enamide
SMILESC=C(C)C(=O)NCCC(C)(F)F
InChIInChI=1S/C8H13F2NO/c1-6(2)7(12)11-5-4-8(3,9)10/h1,4-5H2,2-3H3,(H,11,12)
InChIKeyJIYLXHXNLFKSCA-UHFFFAOYSA-N
XLogP1.72
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.19
LogP ≤ 51.72
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-difluorobutyl)-2-methylprop-2-enamide?
The IUPAC name of N-(3,3-difluorobutyl)-2-methylprop-2-enamide (CID 146204379) is N-(3,3-difluorobutyl)-2-methylprop-2-enamide.
What is the SMILES notation for N-(3,3-difluorobutyl)-2-methylprop-2-enamide?
The canonical SMILES for N-(3,3-difluorobutyl)-2-methylprop-2-enamide is C=C(C)C(=O)NCCC(C)(F)F.
What is the InChIKey of N-(3,3-difluorobutyl)-2-methylprop-2-enamide?
The InChIKey is JIYLXHXNLFKSCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F2NO/c1-6(2)7(12)11-5-4-8(3,9)10/h1,4-5H2,2-3H3,(H,11,12).
What are the key properties of N-(3,3-difluorobutyl)-2-methylprop-2-enamide?
N-(3,3-difluorobutyl)-2-methylprop-2-enamide has a molecular weight of 177.19 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-difluorobutyl)-2-methylprop-2-enamide is sourced from PubChem (CID 146204379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).