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

C15H12F17NO — CID 21020735

IUPACN-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecyl)prop-2-enamide
SMILESC=CC(=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/C15H12F17NO/c1-2-7(34)33-6-4-3-5-8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)32/h2H,1,3-6H2,(H,33,34)
InChIKeyKHIBZGGRTXIZRY-UHFFFAOYSA-N
MW545.23 g/mol
LogP6.47
Rot. Bonds12

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

N-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecyl)prop-2-enamide (PubChem CID 21020735) has the molecular formula C15H12F17NO and a molecular weight of 545.23 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)prop-2-enamide.

Molecular Properties

Compound NameN-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecyl)prop-2-enamide
PubChem CID21020735
Molecular FormulaC15H12F17NO
Molecular Weight545.23 g/mol
Exact Mass545.06
IUPAC NameN-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecyl)prop-2-enamide
SMILESC=CC(=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/C15H12F17NO/c1-2-7(34)33-6-4-3-5-8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)32/h2H,1,3-6H2,(H,33,34)
InChIKeyKHIBZGGRTXIZRY-UHFFFAOYSA-N
XLogP6.47
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.23
LogP ≤ 56.47
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)prop-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)prop-2-enamide (CID 21020735) is N-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecyl)prop-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)prop-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)prop-2-enamide is C=CC(=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)prop-2-enamide?
The InChIKey is KHIBZGGRTXIZRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F17NO/c1-2-7(34)33-6-4-3-5-8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)32/h2H,1,3-6H2,(H,33,34).
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)prop-2-enamide?
N-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecyl)prop-2-enamide has a molecular weight of 545.23 g/mol, XLogP of 6.47, 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)prop-2-enamide is sourced from PubChem (CID 21020735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).