N-butyl-N-(5,5-difluoropentyl)-2-methylprop-2-enamide

C13H23F2NO — CID 89352112

IUPACN-butyl-N-(5,5-difluoropentyl)-2-methylprop-2-enamide
SMILESC=C(C)C(=O)N(CCCC)CCCCC(F)F
InChIInChI=1S/C13H23F2NO/c1-4-5-9-16(13(17)11(2)3)10-7-6-8-12(14)15/h12H,2,4-10H2,1,3H3
InChIKeyYOQOSYORVPQOEQ-UHFFFAOYSA-N
MW247.33 g/mol
LogP3.63
Rot. Bonds9

About N-butyl-N-(5,5-difluoropentyl)-2-methylprop-2-enamide

N-butyl-N-(5,5-difluoropentyl)-2-methylprop-2-enamide (PubChem CID 89352112) has the molecular formula C13H23F2NO and a molecular weight of 247.33 g/mol. Its IUPAC name is N-butyl-N-(5,5-difluoropentyl)-2-methylprop-2-enamide.

Molecular Properties

Compound NameN-butyl-N-(5,5-difluoropentyl)-2-methylprop-2-enamide
PubChem CID89352112
Molecular FormulaC13H23F2NO
Molecular Weight247.33 g/mol
Exact Mass247.17
IUPAC NameN-butyl-N-(5,5-difluoropentyl)-2-methylprop-2-enamide
SMILESC=C(C)C(=O)N(CCCC)CCCCC(F)F
InChIInChI=1S/C13H23F2NO/c1-4-5-9-16(13(17)11(2)3)10-7-6-8-12(14)15/h12H,2,4-10H2,1,3H3
InChIKeyYOQOSYORVPQOEQ-UHFFFAOYSA-N
XLogP3.63
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.33
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N-(5,5-difluoropentyl)-2-methylprop-2-enamide?
The IUPAC name of N-butyl-N-(5,5-difluoropentyl)-2-methylprop-2-enamide (CID 89352112) is N-butyl-N-(5,5-difluoropentyl)-2-methylprop-2-enamide.
What is the SMILES notation for N-butyl-N-(5,5-difluoropentyl)-2-methylprop-2-enamide?
The canonical SMILES for N-butyl-N-(5,5-difluoropentyl)-2-methylprop-2-enamide is C=C(C)C(=O)N(CCCC)CCCCC(F)F.
What is the InChIKey of N-butyl-N-(5,5-difluoropentyl)-2-methylprop-2-enamide?
The InChIKey is YOQOSYORVPQOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F2NO/c1-4-5-9-16(13(17)11(2)3)10-7-6-8-12(14)15/h12H,2,4-10H2,1,3H3.
What are the key properties of N-butyl-N-(5,5-difluoropentyl)-2-methylprop-2-enamide?
N-butyl-N-(5,5-difluoropentyl)-2-methylprop-2-enamide has a molecular weight of 247.33 g/mol, XLogP of 3.63, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-(5,5-difluoropentyl)-2-methylprop-2-enamide is sourced from PubChem (CID 89352112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).