9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-(4-propan-2-ylphenyl)nonanamide

C18H12ClF16NO — CID 4172851

About 9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-(4-propan-2-ylphenyl)nonanamide

9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-(4-propan-2-ylphenyl)nonanamide (PubChem CID 4172851) has the molecular formula C18H12ClF16NO and a molecular weight of 597.72 g/mol. Its IUPAC name is 9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-(4-propan-2-ylphenyl)nonanamide.

Molecular Properties

• Compound Name: 9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-(4-propan-2-ylphenyl)nonanamide
• PubChem CID: 4172851
• Molecular Formula: C18H12ClF16NO
• Molecular Weight: 597.72 g/mol
• Exact Mass: 597.04
• IUPAC Name: 9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-(4-propan-2-ylphenyl)nonanamide
• SMILES: CC(C)c1ccc(NC(=O)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)cc1
• InChI: InChI=1S/C18H12ClF16NO/c1-7(2)8-3-5-9(6-4-8)36-10(37)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)18(19,34)35/h3-7H,1-2H3,(H,36,37)
• InChIKey: GEPOCKWCYYFPGK-UHFFFAOYSA-N
• XLogP: 8.03
• TPSA: 29.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.72
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

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-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-(4-propan-2-ylphenyl)nonanamide?

The IUPAC name of 9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-(4-propan-2-ylphenyl)nonanamide (CID 4172851) is 9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-(4-propan-2-ylphenyl)nonanamide.

What is the SMILES notation for 9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-(4-propan-2-ylphenyl)nonanamide?

The canonical SMILES for 9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-(4-propan-2-ylphenyl)nonanamide is CC(C)c1ccc(NC(=O)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)cc1.

What is the InChIKey of 9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-(4-propan-2-ylphenyl)nonanamide?

The InChIKey is GEPOCKWCYYFPGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF16NO/c1-7(2)8-3-5-9(6-4-8)36-10(37)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)18(19,34)35/h3-7H,1-2H3,(H,36,37).

What are the key properties of 9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-(4-propan-2-ylphenyl)nonanamide?

9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-(4-propan-2-ylphenyl)nonanamide has a molecular weight of 597.72 g/mol, XLogP of 8.03, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-(4-propan-2-ylphenyl)nonanamide is sourced from PubChem (CID 4172851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).