N-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecyl)-2-methylprop-2-enamide

C16H14F17NO — CID 21020731

IUPACN-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecyl)-2-methylprop-2-enamide
SMILESC=C(C)C(=O)NCCCCC(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/C16H14F17NO/c1-7(2)8(35)34-6-4-3-5-9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h1,3-6H2,2H3,(H,34,35)
InChIKeySRNPQCUWCMZWSC-UHFFFAOYSA-N
MW559.26 g/mol
LogP6.86
Rot. Bonds12

About N-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecyl)-2-methylprop-2-enamide

N-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecyl)-2-methylprop-2-enamide (PubChem CID 21020731) has the molecular formula C16H14F17NO and a molecular weight of 559.26 g/mol. Its IUPAC name is N-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecyl)-2-methylprop-2-enamide.

Molecular Properties

Compound NameN-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecyl)-2-methylprop-2-enamide
PubChem CID21020731
Molecular FormulaC16H14F17NO
Molecular Weight559.26 g/mol
Exact Mass559.08
IUPAC NameN-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecyl)-2-methylprop-2-enamide
SMILESC=C(C)C(=O)NCCCCC(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/C16H14F17NO/c1-7(2)8(35)34-6-4-3-5-9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h1,3-6H2,2H3,(H,34,35)
InChIKeySRNPQCUWCMZWSC-UHFFFAOYSA-N
XLogP6.86
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.26
LogP ≤ 56.86
H-Bond Donors ≤ 51
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecyl)-2-methylprop-2-enamide?
The IUPAC name of N-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecyl)-2-methylprop-2-enamide (CID 21020731) is N-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecyl)-2-methylprop-2-enamide.
What is the SMILES notation for N-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecyl)-2-methylprop-2-enamide?
The canonical SMILES for N-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecyl)-2-methylprop-2-enamide is C=C(C)C(=O)NCCCCC(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-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecyl)-2-methylprop-2-enamide?
The InChIKey is SRNPQCUWCMZWSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F17NO/c1-7(2)8(35)34-6-4-3-5-9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h1,3-6H2,2H3,(H,34,35).
What are the key properties of N-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecyl)-2-methylprop-2-enamide?
N-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecyl)-2-methylprop-2-enamide has a molecular weight of 559.26 g/mol, XLogP of 6.86, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecyl)-2-methylprop-2-enamide is sourced from PubChem (CID 21020731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).