5-bromo-1,1,1,2,2,3,3,7,7,8,8,9,9,9-tetradecafluoro-5-(2,2,3,3,4,4,4-heptafluorobutanoyl)nonane-4,6-dione

C13BrF21O3 — CID 13311144

About 5-bromo-1,1,1,2,2,3,3,7,7,8,8,9,9,9-tetradecafluoro-5-(2,2,3,3,4,4,4-heptafluorobutanoyl)nonane-4,6-dione

5-bromo-1,1,1,2,2,3,3,7,7,8,8,9,9,9-tetradecafluoro-5-(2,2,3,3,4,4,4-heptafluorobutanoyl)nonane-4,6-dione (PubChem CID 13311144) has the molecular formula C13BrF21O3 and a molecular weight of 683.00 g/mol. Its IUPAC name is 5-bromo-1,1,1,2,2,3,3,7,7,8,8,9,9,9-tetradecafluoro-5-(2,2,3,3,4,4,4-heptafluorobutanoyl)nonane-4,6-dione.

Molecular Properties

• Compound Name: 5-bromo-1,1,1,2,2,3,3,7,7,8,8,9,9,9-tetradecafluoro-5-(2,2,3,3,4,4,4-heptafluorobutanoyl)nonane-4,6-dione
• PubChem CID: 13311144
• Molecular Formula: C13BrF21O3
• Molecular Weight: 683.00 g/mol
• Exact Mass: 681.87
• IUPAC Name: 5-bromo-1,1,1,2,2,3,3,7,7,8,8,9,9,9-tetradecafluoro-5-(2,2,3,3,4,4,4-heptafluorobutanoyl)nonane-4,6-dione
• SMILES: O=C(C(Br)(C(=O)C(F)(F)C(F)(F)C(F)(F)F)C(=O)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C13BrF21O3/c14-4(1(36)5(15,16)8(21,22)11(27,28)29,2(37)6(17,18)9(23,24)12(30,31)32)3(38)7(19,20)10(25,26)13(33,34)35
• InChIKey: MAAQNCSPXQBAGI-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 51.21 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.00
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1,1,1,2,2,3,3,7,7,8,8,9,9,9-tetradecafluoro-5-(2,2,3,3,4,4,4-heptafluorobutanoyl)nonane-4,6-dione?

The IUPAC name of 5-bromo-1,1,1,2,2,3,3,7,7,8,8,9,9,9-tetradecafluoro-5-(2,2,3,3,4,4,4-heptafluorobutanoyl)nonane-4,6-dione (CID 13311144) is 5-bromo-1,1,1,2,2,3,3,7,7,8,8,9,9,9-tetradecafluoro-5-(2,2,3,3,4,4,4-heptafluorobutanoyl)nonane-4,6-dione.

What is the SMILES notation for 5-bromo-1,1,1,2,2,3,3,7,7,8,8,9,9,9-tetradecafluoro-5-(2,2,3,3,4,4,4-heptafluorobutanoyl)nonane-4,6-dione?

The canonical SMILES for 5-bromo-1,1,1,2,2,3,3,7,7,8,8,9,9,9-tetradecafluoro-5-(2,2,3,3,4,4,4-heptafluorobutanoyl)nonane-4,6-dione is O=C(C(Br)(C(=O)C(F)(F)C(F)(F)C(F)(F)F)C(=O)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of 5-bromo-1,1,1,2,2,3,3,7,7,8,8,9,9,9-tetradecafluoro-5-(2,2,3,3,4,4,4-heptafluorobutanoyl)nonane-4,6-dione?

The InChIKey is MAAQNCSPXQBAGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13BrF21O3/c14-4(1(36)5(15,16)8(21,22)11(27,28)29,2(37)6(17,18)9(23,24)12(30,31)32)3(38)7(19,20)10(25,26)13(33,34)35.

What are the key properties of 5-bromo-1,1,1,2,2,3,3,7,7,8,8,9,9,9-tetradecafluoro-5-(2,2,3,3,4,4,4-heptafluorobutanoyl)nonane-4,6-dione?

5-bromo-1,1,1,2,2,3,3,7,7,8,8,9,9,9-tetradecafluoro-5-(2,2,3,3,4,4,4-heptafluorobutanoyl)nonane-4,6-dione has a molecular weight of 683.00 g/mol, XLogP of 6.33, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-1,1,1,2,2,3,3,7,7,8,8,9,9,9-tetradecafluoro-5-(2,2,3,3,4,4,4-heptafluorobutanoyl)nonane-4,6-dione is sourced from PubChem (CID 13311144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).