N-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-2-methylprop-2-enamide

C13H8F17NO — CID 21020709

IUPACN-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-2-methylprop-2-enamide
SMILESC=C(C)C(=O)NCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H8F17NO/c1-4(2)5(32)31-3-6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h1,3H2,2H3,(H,31,32)
InChIKeyLWKJBDYDESVGTE-UHFFFAOYSA-N
MW517.18 g/mol
LogP5.69
Rot. Bonds9

About N-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-2-methylprop-2-enamide

N-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-2-methylprop-2-enamide (PubChem CID 21020709) has the molecular formula C13H8F17NO and a molecular weight of 517.18 g/mol. Its IUPAC name is N-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-2-methylprop-2-enamide.

Molecular Properties

Compound NameN-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-2-methylprop-2-enamide
PubChem CID21020709
Molecular FormulaC13H8F17NO
Molecular Weight517.18 g/mol
Exact Mass517.03
IUPAC NameN-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-2-methylprop-2-enamide
SMILESC=C(C)C(=O)NCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H8F17NO/c1-4(2)5(32)31-3-6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h1,3H2,2H3,(H,31,32)
InChIKeyLWKJBDYDESVGTE-UHFFFAOYSA-N
XLogP5.69
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.18
LogP ≤ 55.69
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-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-2-methylprop-2-enamide?
The IUPAC name of N-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-2-methylprop-2-enamide (CID 21020709) is N-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-2-methylprop-2-enamide.
What is the SMILES notation for N-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-2-methylprop-2-enamide?
The canonical SMILES for N-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-2-methylprop-2-enamide is C=C(C)C(=O)NCC(F)(F)C(F)(F)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-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-2-methylprop-2-enamide?
The InChIKey is LWKJBDYDESVGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F17NO/c1-4(2)5(32)31-3-6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h1,3H2,2H3,(H,31,32).
What are the key properties of N-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-2-methylprop-2-enamide?
N-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-2-methylprop-2-enamide has a molecular weight of 517.18 g/mol, XLogP of 5.69, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-2-methylprop-2-enamide is sourced from PubChem (CID 21020709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).