2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-[4-(2H-tetrazol-5-ylmethyl)phenyl]octanamide

C16H8F15N5O — CID 14253811

About 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-[4-(2H-tetrazol-5-ylmethyl)phenyl]octanamide

2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-[4-(2H-tetrazol-5-ylmethyl)phenyl]octanamide (PubChem CID 14253811) has the molecular formula C16H8F15N5O and a molecular weight of 571.24 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-[4-(2H-tetrazol-5-ylmethyl)phenyl]octanamide.

Molecular Properties

• Compound Name: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-[4-(2H-tetrazol-5-ylmethyl)phenyl]octanamide
• PubChem CID: 14253811
• Molecular Formula: C16H8F15N5O
• Molecular Weight: 571.24 g/mol
• Exact Mass: 571.05
• IUPAC Name: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-[4-(2H-tetrazol-5-ylmethyl)phenyl]octanamide
• SMILES: O=C(Nc1ccc(Cc2nn[nH]n2)cc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C16H8F15N5O/c17-10(18,9(37)32-7-3-1-6(2-4-7)5-8-33-35-36-34-8)11(19,20)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)31/h1-4H,5H2,(H,32,37)(H,33,34,35,36)
• InChIKey: BVRHHXOKIFLASO-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.24
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-[4-(2H-tetrazol-5-ylmethyl)phenyl]octanamide?

The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-[4-(2H-tetrazol-5-ylmethyl)phenyl]octanamide (CID 14253811) is 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-[4-(2H-tetrazol-5-ylmethyl)phenyl]octanamide.

What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-[4-(2H-tetrazol-5-ylmethyl)phenyl]octanamide?

The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-[4-(2H-tetrazol-5-ylmethyl)phenyl]octanamide is O=C(Nc1ccc(Cc2nn[nH]n2)cc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-[4-(2H-tetrazol-5-ylmethyl)phenyl]octanamide?

The InChIKey is BVRHHXOKIFLASO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F15N5O/c17-10(18,9(37)32-7-3-1-6(2-4-7)5-8-33-35-36-34-8)11(19,20)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)31/h1-4H,5H2,(H,32,37)(H,33,34,35,36).

What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-[4-(2H-tetrazol-5-ylmethyl)phenyl]octanamide?

2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-[4-(2H-tetrazol-5-ylmethyl)phenyl]octanamide has a molecular weight of 571.24 g/mol, XLogP of 5.10, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-[4-(2H-tetrazol-5-ylmethyl)phenyl]octanamide is sourced from PubChem (CID 14253811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).