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

C12H6F17NO — CID 19010662

IUPACN-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-methylprop-2-enamide
SMILESC=C(C)C(=O)NC(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/C12H6F17NO/c1-3(2)4(31)30-12(28,29)10(23,24)8(19,20)6(15,16)5(13,14)7(17,18)9(21,22)11(25,26)27/h1H2,2H3,(H,30,31)
InChIKeyYDCGEPOKRPJUDC-UHFFFAOYSA-N
MW503.15 g/mol
LogP5.65
Rot. Bonds8

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

N-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-methylprop-2-enamide (PubChem CID 19010662) has the molecular formula C12H6F17NO and a molecular weight of 503.15 g/mol. Its IUPAC name is N-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-methylprop-2-enamide.

Molecular Properties

Compound NameN-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-methylprop-2-enamide
PubChem CID19010662
Molecular FormulaC12H6F17NO
Molecular Weight503.15 g/mol
Exact Mass503.02
IUPAC NameN-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-methylprop-2-enamide
SMILESC=C(C)C(=O)NC(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/C12H6F17NO/c1-3(2)4(31)30-12(28,29)10(23,24)8(19,20)6(15,16)5(13,14)7(17,18)9(21,22)11(25,26)27/h1H2,2H3,(H,30,31)
InChIKeyYDCGEPOKRPJUDC-UHFFFAOYSA-N
XLogP5.65
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.15
LogP ≤ 55.65
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-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-methylprop-2-enamide?
The IUPAC name of N-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-methylprop-2-enamide (CID 19010662) is N-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-methylprop-2-enamide.
What is the SMILES notation for N-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-methylprop-2-enamide?
The canonical SMILES for N-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-methylprop-2-enamide is C=C(C)C(=O)NC(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-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-methylprop-2-enamide?
The InChIKey is YDCGEPOKRPJUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F17NO/c1-3(2)4(31)30-12(28,29)10(23,24)8(19,20)6(15,16)5(13,14)7(17,18)9(21,22)11(25,26)27/h1H2,2H3,(H,30,31).
What are the key properties of N-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-methylprop-2-enamide?
N-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-methylprop-2-enamide has a molecular weight of 503.15 g/mol, XLogP of 5.65, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-methylprop-2-enamide is sourced from PubChem (CID 19010662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).