3-oxo-N-(2,4,4,5,5-pentafluoro-2-methyloctyl)-N-prop-2-enylbutanamide

C16H24F5NO2 — CID 166839847

IUPAC3-oxo-N-(2,4,4,5,5-pentafluoro-2-methyloctyl)-N-prop-2-enylbutanamide
SMILESC=CCN(CC(C)(F)CC(F)(F)C(F)(F)CCC)C(=O)CC(C)=O
InChIInChI=1S/C16H24F5NO2/c1-5-7-15(18,19)16(20,21)10-14(4,17)11-22(8-6-2)13(24)9-12(3)23/h6H,2,5,7-11H2,1,3-4H3
InChIKeyYCFFYQULRSJROB-UHFFFAOYSA-N
MW357.36 g/mol
LogP4.17
Rot. Bonds11

About 3-oxo-N-(2,4,4,5,5-pentafluoro-2-methyloctyl)-N-prop-2-enylbutanamide

3-oxo-N-(2,4,4,5,5-pentafluoro-2-methyloctyl)-N-prop-2-enylbutanamide (PubChem CID 166839847) has the molecular formula C16H24F5NO2 and a molecular weight of 357.36 g/mol. Its IUPAC name is 3-oxo-N-(2,4,4,5,5-pentafluoro-2-methyloctyl)-N-prop-2-enylbutanamide.

Molecular Properties

Compound Name3-oxo-N-(2,4,4,5,5-pentafluoro-2-methyloctyl)-N-prop-2-enylbutanamide
PubChem CID166839847
Molecular FormulaC16H24F5NO2
Molecular Weight357.36 g/mol
Exact Mass357.17
IUPAC Name3-oxo-N-(2,4,4,5,5-pentafluoro-2-methyloctyl)-N-prop-2-enylbutanamide
SMILESC=CCN(CC(C)(F)CC(F)(F)C(F)(F)CCC)C(=O)CC(C)=O
InChIInChI=1S/C16H24F5NO2/c1-5-7-15(18,19)16(20,21)10-14(4,17)11-22(8-6-2)13(24)9-12(3)23/h6H,2,5,7-11H2,1,3-4H3
InChIKeyYCFFYQULRSJROB-UHFFFAOYSA-N
XLogP4.17
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-N-(2,4,4,5,5-pentafluoro-2-methyloctyl)-N-prop-2-enylbutanamide?
The IUPAC name of 3-oxo-N-(2,4,4,5,5-pentafluoro-2-methyloctyl)-N-prop-2-enylbutanamide (CID 166839847) is 3-oxo-N-(2,4,4,5,5-pentafluoro-2-methyloctyl)-N-prop-2-enylbutanamide.
What is the SMILES notation for 3-oxo-N-(2,4,4,5,5-pentafluoro-2-methyloctyl)-N-prop-2-enylbutanamide?
The canonical SMILES for 3-oxo-N-(2,4,4,5,5-pentafluoro-2-methyloctyl)-N-prop-2-enylbutanamide is C=CCN(CC(C)(F)CC(F)(F)C(F)(F)CCC)C(=O)CC(C)=O.
What is the InChIKey of 3-oxo-N-(2,4,4,5,5-pentafluoro-2-methyloctyl)-N-prop-2-enylbutanamide?
The InChIKey is YCFFYQULRSJROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F5NO2/c1-5-7-15(18,19)16(20,21)10-14(4,17)11-22(8-6-2)13(24)9-12(3)23/h6H,2,5,7-11H2,1,3-4H3.
What are the key properties of 3-oxo-N-(2,4,4,5,5-pentafluoro-2-methyloctyl)-N-prop-2-enylbutanamide?
3-oxo-N-(2,4,4,5,5-pentafluoro-2-methyloctyl)-N-prop-2-enylbutanamide has a molecular weight of 357.36 g/mol, XLogP of 4.17, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-N-(2,4,4,5,5-pentafluoro-2-methyloctyl)-N-prop-2-enylbutanamide is sourced from PubChem (CID 166839847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).