9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]nonanamide

C19H9ClF16N2OS — CID 4183627

About 9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]nonanamide

9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]nonanamide (PubChem CID 4183627) has the molecular formula C19H9ClF16N2OS and a molecular weight of 652.78 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-(4-methylphenyl)-1,3-thiazol-2-yl]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-(4-methylphenyl)-1,3-thiazol-2-yl]nonanamide
• PubChem CID: 4183627
• Molecular Formula: C19H9ClF16N2OS
• Molecular Weight: 652.78 g/mol
• Exact Mass: 651.99
• IUPAC Name: 9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]nonanamide
• SMILES: Cc1ccc(-c2csc(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)n2)cc1
• InChI: InChI=1S/C19H9ClF16N2OS/c1-7-2-4-8(5-3-7)9-6-40-11(37-9)38-10(39)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)19(20,35)36/h2-6H,1H3,(H,37,38,39)
• InChIKey: UZKLOJDQJMNSFM-UHFFFAOYSA-N
• XLogP: 8.34
• TPSA: 41.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.78
LogP ≤ 5	8.34
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-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]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-(4-methylphenyl)-1,3-thiazol-2-yl]nonanamide (CID 4183627) is 9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]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-(4-methylphenyl)-1,3-thiazol-2-yl]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-(4-methylphenyl)-1,3-thiazol-2-yl]nonanamide is Cc1ccc(-c2csc(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)n2)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-(4-methylphenyl)-1,3-thiazol-2-yl]nonanamide?

The InChIKey is UZKLOJDQJMNSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H9ClF16N2OS/c1-7-2-4-8(5-3-7)9-6-40-11(37-9)38-10(39)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)19(20,35)36/h2-6H,1H3,(H,37,38,39).

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-(4-methylphenyl)-1,3-thiazol-2-yl]nonanamide?

9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]nonanamide has a molecular weight of 652.78 g/mol, XLogP of 8.34, 10 rotatable bonds, 1 hydrogen bond donors, and 3 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-(4-methylphenyl)-1,3-thiazol-2-yl]nonanamide is sourced from PubChem (CID 4183627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).