2-methyl-N,N-bis(1,1,2,2,3,3,4,4,5,5,6,6,8,8,8-pentadecafluorooctyl)prop-2-enamide

C20H9F30NO — CID 139789964

About 2-methyl-N,N-bis(1,1,2,2,3,3,4,4,5,5,6,6,8,8,8-pentadecafluorooctyl)prop-2-enamide

2-methyl-N,N-bis(1,1,2,2,3,3,4,4,5,5,6,6,8,8,8-pentadecafluorooctyl)prop-2-enamide (PubChem CID 139789964) has the molecular formula C20H9F30NO and a molecular weight of 849.24 g/mol. Its IUPAC name is 2-methyl-N,N-bis(1,1,2,2,3,3,4,4,5,5,6,6,8,8,8-pentadecafluorooctyl)prop-2-enamide.

Molecular Properties

• Compound Name: 2-methyl-N,N-bis(1,1,2,2,3,3,4,4,5,5,6,6,8,8,8-pentadecafluorooctyl)prop-2-enamide
• PubChem CID: 139789964
• Molecular Formula: C20H9F30NO
• Molecular Weight: 849.24 g/mol
• Exact Mass: 849.02
• IUPAC Name: 2-methyl-N,N-bis(1,1,2,2,3,3,4,4,5,5,6,6,8,8,8-pentadecafluorooctyl)prop-2-enamide
• SMILES: C=C(C)C(=O)N(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(F)(F)F
• InChI: InChI=1S/C20H9F30NO/c1-5(2)6(52)51(19(47,48)17(43,44)15(39,40)13(35,36)11(31,32)7(21,22)3-9(25,26)27)20(49,50)18(45,46)16(41,42)14(37,38)12(33,34)8(23,24)4-10(28,29)30/h1,3-4H2,2H3
• InChIKey: RKKGURHWQHLJSL-UHFFFAOYSA-N
• XLogP: 10.83
• TPSA: 20.31 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.24
LogP ≤ 5	10.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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'}

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N,N-bis(1,1,2,2,3,3,4,4,5,5,6,6,8,8,8-pentadecafluorooctyl)prop-2-enamide?

The IUPAC name of 2-methyl-N,N-bis(1,1,2,2,3,3,4,4,5,5,6,6,8,8,8-pentadecafluorooctyl)prop-2-enamide (CID 139789964) is 2-methyl-N,N-bis(1,1,2,2,3,3,4,4,5,5,6,6,8,8,8-pentadecafluorooctyl)prop-2-enamide.

What is the SMILES notation for 2-methyl-N,N-bis(1,1,2,2,3,3,4,4,5,5,6,6,8,8,8-pentadecafluorooctyl)prop-2-enamide?

The canonical SMILES for 2-methyl-N,N-bis(1,1,2,2,3,3,4,4,5,5,6,6,8,8,8-pentadecafluorooctyl)prop-2-enamide is C=C(C)C(=O)N(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(F)(F)F.

What is the InChIKey of 2-methyl-N,N-bis(1,1,2,2,3,3,4,4,5,5,6,6,8,8,8-pentadecafluorooctyl)prop-2-enamide?

The InChIKey is RKKGURHWQHLJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H9F30NO/c1-5(2)6(52)51(19(47,48)17(43,44)15(39,40)13(35,36)11(31,32)7(21,22)3-9(25,26)27)20(49,50)18(45,46)16(41,42)14(37,38)12(33,34)8(23,24)4-10(28,29)30/h1,3-4H2,2H3.

What are the key properties of 2-methyl-N,N-bis(1,1,2,2,3,3,4,4,5,5,6,6,8,8,8-pentadecafluorooctyl)prop-2-enamide?

2-methyl-N,N-bis(1,1,2,2,3,3,4,4,5,5,6,6,8,8,8-pentadecafluorooctyl)prop-2-enamide has a molecular weight of 849.24 g/mol, XLogP of 10.83, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N,N-bis(1,1,2,2,3,3,4,4,5,5,6,6,8,8,8-pentadecafluorooctyl)prop-2-enamide is sourced from PubChem (CID 139789964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).