N-(2-ethyl-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)prop-2-enamide

C13H12F13NO — CID 58676063

IUPACN-(2-ethyl-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)prop-2-enamide
SMILESC=CC(=O)NCC(CC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H12F13NO/c1-3-6(5-27-7(28)4-2)8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h4,6H,2-3,5H2,1H3,(H,27,28)
InChIKeyYOAHXXZEIFCZFK-UHFFFAOYSA-N
MW445.22 g/mol
LogP5.05
Rot. Bonds9

About N-(2-ethyl-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)prop-2-enamide

N-(2-ethyl-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)prop-2-enamide (PubChem CID 58676063) has the molecular formula C13H12F13NO and a molecular weight of 445.22 g/mol. Its IUPAC name is N-(2-ethyl-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)prop-2-enamide.

Molecular Properties

Compound NameN-(2-ethyl-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)prop-2-enamide
PubChem CID58676063
Molecular FormulaC13H12F13NO
Molecular Weight445.22 g/mol
Exact Mass445.07
IUPAC NameN-(2-ethyl-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)prop-2-enamide
SMILESC=CC(=O)NCC(CC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H12F13NO/c1-3-6(5-27-7(28)4-2)8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h4,6H,2-3,5H2,1H3,(H,27,28)
InChIKeyYOAHXXZEIFCZFK-UHFFFAOYSA-N
XLogP5.05
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.22
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-ethyl-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)prop-2-enamide?
The IUPAC name of N-(2-ethyl-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)prop-2-enamide (CID 58676063) is N-(2-ethyl-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)prop-2-enamide.
What is the SMILES notation for N-(2-ethyl-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)prop-2-enamide?
The canonical SMILES for N-(2-ethyl-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)prop-2-enamide is C=CC(=O)NCC(CC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of N-(2-ethyl-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)prop-2-enamide?
The InChIKey is YOAHXXZEIFCZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F13NO/c1-3-6(5-27-7(28)4-2)8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h4,6H,2-3,5H2,1H3,(H,27,28).
What are the key properties of N-(2-ethyl-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)prop-2-enamide?
N-(2-ethyl-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)prop-2-enamide has a molecular weight of 445.22 g/mol, XLogP of 5.05, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethyl-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)prop-2-enamide is sourced from PubChem (CID 58676063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).