2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]heptanamide

C16H7F13N2OS — CID 4196747

About 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]heptanamide

2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]heptanamide (PubChem CID 4196747) has the molecular formula C16H7F13N2OS and a molecular weight of 522.29 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]heptanamide.

Molecular Properties

• Compound Name: 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]heptanamide
• PubChem CID: 4196747
• Molecular Formula: C16H7F13N2OS
• Molecular Weight: 522.29 g/mol
• Exact Mass: 522.01
• IUPAC Name: 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]heptanamide
• SMILES: O=C(Nc1nc(-c2ccc(F)cc2)cs1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
• InChI: InChI=1S/C16H7F13N2OS/c17-7-3-1-6(2-4-7)8-5-33-11(30-8)31-10(32)13(22,23)15(26,27)16(28,29)14(24,25)12(20,21)9(18)19/h1-5,9H,(H,30,31,32)
• InChIKey: GUJSEJJAUDRGOY-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 41.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.29
LogP ≤ 5	6.33
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 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]heptanamide?

The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]heptanamide (CID 4196747) is 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]heptanamide.

What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]heptanamide?

The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]heptanamide is O=C(Nc1nc(-c2ccc(F)cc2)cs1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.

What is the InChIKey of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]heptanamide?

The InChIKey is GUJSEJJAUDRGOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H7F13N2OS/c17-7-3-1-6(2-4-7)8-5-33-11(30-8)31-10(32)13(22,23)15(26,27)16(28,29)14(24,25)12(20,21)9(18)19/h1-5,9H,(H,30,31,32).

What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]heptanamide?

2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]heptanamide has a molecular weight of 522.29 g/mol, XLogP of 6.33, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]heptanamide is sourced from PubChem (CID 4196747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).