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

C18H18F17NO — CID 21020734

IUPACN-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecyl)-N-propylprop-2-enamide
SMILESC=CC(=O)N(CCC)CCCCC(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/C18H18F17NO/c1-3-8-36(10(37)4-2)9-6-5-7-11(19,20)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)35/h4H,2-3,5-9H2,1H3
InChIKeyKQOCMAFIVGFSQP-UHFFFAOYSA-N
MW587.31 g/mol
LogP7.59
Rot. Bonds14

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

N-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecyl)-N-propylprop-2-enamide (PubChem CID 21020734) has the molecular formula C18H18F17NO and a molecular weight of 587.31 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)-N-propylprop-2-enamide.

Molecular Properties

Compound NameN-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecyl)-N-propylprop-2-enamide
PubChem CID21020734
Molecular FormulaC18H18F17NO
Molecular Weight587.31 g/mol
Exact Mass587.11
IUPAC NameN-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecyl)-N-propylprop-2-enamide
SMILESC=CC(=O)N(CCC)CCCCC(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/C18H18F17NO/c1-3-8-36(10(37)4-2)9-6-5-7-11(19,20)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)35/h4H,2-3,5-9H2,1H3
InChIKeyKQOCMAFIVGFSQP-UHFFFAOYSA-N
XLogP7.59
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.31
LogP ≤ 57.59
H-Bond Donors ≤ 50
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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Related Compounds

N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoroundecyl)maleimide
CID 11157197
1-(4,4,5,5,6,6,7,7,8,8,9,9,9-Tridecafluorononyl)-1H-pyrrole-2,5-dione
CID 11294045
2-Propenamide, N,N-didodecyl-
CID 154486
N-methyl-N-tetradecylacrylamide
CID 21364879
n,n-Dioctylacrylamide
CID 22256207
N-dodecyl-N-methylacrylamide
CID 22435548
N-ethyl-N-tetradecylacrylamide
CID 168008050
1-[2-(1,1,2,2,3,3,4,4,5,5,6,6,6-Tridecafluorohexyl)azepan-1-yl]prop-2-en-1-one
CID 20727660
1-[2-(1,1,2,2,3,3,4,4,5,5,6,6,6-Tridecafluorohexyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 20727662
N-(3,3,4,4,5,5,6,6,6-nonafluorohexan-2-yl)-N-propylprop-2-enamide
CID 21020707
N-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-2-methyl-N-propylprop-2-enamide
CID 21020708
N-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-N,2-dimethylprop-2-enamide
CID 21020710

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)-N-propylprop-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)-N-propylprop-2-enamide (CID 21020734) is N-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecyl)-N-propylprop-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)-N-propylprop-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)-N-propylprop-2-enamide is C=CC(=O)N(CCC)CCCCC(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)-N-propylprop-2-enamide?
The InChIKey is KQOCMAFIVGFSQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F17NO/c1-3-8-36(10(37)4-2)9-6-5-7-11(19,20)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)35/h4H,2-3,5-9H2,1H3.
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)-N-propylprop-2-enamide?
N-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecyl)-N-propylprop-2-enamide has a molecular weight of 587.31 g/mol, XLogP of 7.59, 14 rotatable bonds, 0 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)-N-propylprop-2-enamide is sourced from PubChem (CID 21020734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).