N-(1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctyl)-2-methylprop-2-enamide

C12H7F16NO — CID 90931794

IUPACN-(1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctyl)-2-methylprop-2-enamide
SMILESC=C(C)C(=O)NC(F)(F)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H7F16NO/c1-3(2)4(30)29-7(16,17)5(13)6(14,15)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)28/h5H,1H2,2H3,(H,29,30)
InChIKeyGZKHKNJRKSDWAH-UHFFFAOYSA-N
MW485.16 g/mol
LogP5.35
Rot. Bonds8

About N-(1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctyl)-2-methylprop-2-enamide

N-(1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctyl)-2-methylprop-2-enamide (PubChem CID 90931794) has the molecular formula C12H7F16NO and a molecular weight of 485.16 g/mol. Its IUPAC name is N-(1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctyl)-2-methylprop-2-enamide.

Molecular Properties

Compound NameN-(1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctyl)-2-methylprop-2-enamide
PubChem CID90931794
Molecular FormulaC12H7F16NO
Molecular Weight485.16 g/mol
Exact Mass485.03
IUPAC NameN-(1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctyl)-2-methylprop-2-enamide
SMILESC=C(C)C(=O)NC(F)(F)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H7F16NO/c1-3(2)4(30)29-7(16,17)5(13)6(14,15)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)28/h5H,1H2,2H3,(H,29,30)
InChIKeyGZKHKNJRKSDWAH-UHFFFAOYSA-N
XLogP5.35
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.16
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctyl)-2-methylprop-2-enamide?
The IUPAC name of N-(1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctyl)-2-methylprop-2-enamide (CID 90931794) is N-(1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctyl)-2-methylprop-2-enamide.
What is the SMILES notation for N-(1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctyl)-2-methylprop-2-enamide?
The canonical SMILES for N-(1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctyl)-2-methylprop-2-enamide is C=C(C)C(=O)NC(F)(F)C(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-(1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctyl)-2-methylprop-2-enamide?
The InChIKey is GZKHKNJRKSDWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F16NO/c1-3(2)4(30)29-7(16,17)5(13)6(14,15)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)28/h5H,1H2,2H3,(H,29,30).
What are the key properties of N-(1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctyl)-2-methylprop-2-enamide?
N-(1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctyl)-2-methylprop-2-enamide has a molecular weight of 485.16 g/mol, XLogP of 5.35, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctyl)-2-methylprop-2-enamide is sourced from PubChem (CID 90931794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).