9-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide

C17H8ClF16NO3 — CID 4611862

About 9-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide

9-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide (PubChem CID 4611862) has the molecular formula C17H8ClF16NO3 and a molecular weight of 613.68 g/mol. Its IUPAC name is 9-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide.

Molecular Properties

• Compound Name: 9-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide
• PubChem CID: 4611862
• Molecular Formula: C17H8ClF16NO3
• Molecular Weight: 613.68 g/mol
• Exact Mass: 612.99
• IUPAC Name: 9-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide
• SMILES: O=C(Nc1ccc2c(c1)OCCO2)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl
• InChI: InChI=1S/C17H8ClF16NO3/c18-17(33,34)16(31,32)15(29,30)14(27,28)13(25,26)12(23,24)11(21,22)10(19,20)9(36)35-6-1-2-7-8(5-6)38-4-3-37-7/h1-2,5H,3-4H2,(H,35,36)
• InChIKey: UUULTZFJOCPLSE-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 47.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.68
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide?

The IUPAC name of 9-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide (CID 4611862) is 9-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide.

What is the SMILES notation for 9-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide?

The canonical SMILES for 9-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide is O=C(Nc1ccc2c(c1)OCCO2)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl.

What is the InChIKey of 9-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide?

The InChIKey is UUULTZFJOCPLSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8ClF16NO3/c18-17(33,34)16(31,32)15(29,30)14(27,28)13(25,26)12(23,24)11(21,22)10(19,20)9(36)35-6-1-2-7-8(5-6)38-4-3-37-7/h1-2,5H,3-4H2,(H,35,36).

What are the key properties of 9-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide?

9-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide has a molecular weight of 613.68 g/mol, XLogP of 6.68, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide is sourced from PubChem (CID 4611862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).