N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanamide

C22H15F17N2OS — CID 3288116

About N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanamide

N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanamide (PubChem CID 3288116) has the molecular formula C22H15F17N2OS and a molecular weight of 678.41 g/mol. Its IUPAC name is N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanamide.

Molecular Properties

• Compound Name: N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanamide
• PubChem CID: 3288116
• Molecular Formula: C22H15F17N2OS
• Molecular Weight: 678.41 g/mol
• Exact Mass: 678.06
• IUPAC Name: N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanamide
• SMILES: CC(C)(C)c1ccc(-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)F)n2)cc1
• InChI: InChI=1S/C22H15F17N2OS/c1-14(2,3)10-6-4-9(5-7-10)11-8-43-13(40-11)41-12(42)15(23,24)16(25,26)17(27,28)18(29,30)19(31,32)20(33,34)21(35,36)22(37,38)39/h4-8H,1-3H3,(H,40,41,42)
• InChIKey: GUUZMXXJKBUHEM-UHFFFAOYSA-N
• XLogP: 9.06
• TPSA: 41.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.41
LogP ≤ 5	9.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanamide?

The IUPAC name of N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanamide (CID 3288116) is N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanamide.

What is the SMILES notation for N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanamide?

The canonical SMILES for N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanamide is CC(C)(C)c1ccc(-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)F)n2)cc1.

What is the InChIKey of N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanamide?

The InChIKey is GUUZMXXJKBUHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F17N2OS/c1-14(2,3)10-6-4-9(5-7-10)11-8-43-13(40-11)41-12(42)15(23,24)16(25,26)17(27,28)18(29,30)19(31,32)20(33,34)21(35,36)22(37,38)39/h4-8H,1-3H3,(H,40,41,42).

What are the key properties of N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanamide?

N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanamide has a molecular weight of 678.41 g/mol, XLogP of 9.06, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanamide is sourced from PubChem (CID 3288116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).