2-ethyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecyl)but-2-enamide

C16H15F16NO — CID 72623032

IUPAC2-ethyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecyl)but-2-enamide
SMILESCC=C(CC)C(=O)NCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C16H15F16NO/c1-3-7(4-2)8(34)33-6-5-10(19,20)12(23,24)14(27,28)16(31,32)15(29,30)13(25,26)11(21,22)9(17)18/h3,9H,4-6H2,1-2H3,(H,33,34)
InChIKeyIJPLPULIARYWDR-UHFFFAOYSA-N
MW541.27 g/mol
LogP6.56
Rot. Bonds12

About 2-ethyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecyl)but-2-enamide

2-ethyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecyl)but-2-enamide (PubChem CID 72623032) has the molecular formula C16H15F16NO and a molecular weight of 541.27 g/mol. Its IUPAC name is 2-ethyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecyl)but-2-enamide.

Molecular Properties

Compound Name2-ethyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecyl)but-2-enamide
PubChem CID72623032
Molecular FormulaC16H15F16NO
Molecular Weight541.27 g/mol
Exact Mass541.09
IUPAC Name2-ethyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecyl)but-2-enamide
SMILESCC=C(CC)C(=O)NCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C16H15F16NO/c1-3-7(4-2)8(34)33-6-5-10(19,20)12(23,24)14(27,28)16(31,32)15(29,30)13(25,26)11(21,22)9(17)18/h3,9H,4-6H2,1-2H3,(H,33,34)
InChIKeyIJPLPULIARYWDR-UHFFFAOYSA-N
XLogP6.56
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.27
LogP ≤ 56.56
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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Related Compounds

N-[2-(Heptadecafluorooctyl)ethyl]methacrylamide
CID 21020719
N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)-2-methylprop-2-enamide
CID 21020725
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
N-(6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecyl)-2-methylprop-2-enamide
CID 21020737
N-(7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-heptadecafluorotetradecyl)-2-methylprop-2-enamide
CID 21020743
2-methyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)prop-2-enamide
CID 54101305
2-methyl-N-(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl)prop-2-enamide
CID 59018873
(Z)-2-ethyl-N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-hexadecafluoroundecyl)but-2-enamide
CID 59027284
2-methyl-N-(7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododecyl)prop-2-enamide
CID 59248250
N-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl)-2-methylprop-2-enamide
CID 59892538
(Z)-2-ethyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecyl)but-2-enamide
CID 60016051
2-methyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-pentacosafluorotetradecyl)prop-2-enamide
CID 60105107

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecyl)but-2-enamide?
The IUPAC name of 2-ethyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecyl)but-2-enamide (CID 72623032) is 2-ethyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecyl)but-2-enamide.
What is the SMILES notation for 2-ethyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecyl)but-2-enamide?
The canonical SMILES for 2-ethyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecyl)but-2-enamide is CC=C(CC)C(=O)NCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 2-ethyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecyl)but-2-enamide?
The InChIKey is IJPLPULIARYWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F16NO/c1-3-7(4-2)8(34)33-6-5-10(19,20)12(23,24)14(27,28)16(31,32)15(29,30)13(25,26)11(21,22)9(17)18/h3,9H,4-6H2,1-2H3,(H,33,34).
What are the key properties of 2-ethyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecyl)but-2-enamide?
2-ethyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecyl)but-2-enamide has a molecular weight of 541.27 g/mol, XLogP of 6.56, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecyl)but-2-enamide is sourced from PubChem (CID 72623032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).