3-amino-N-[2-bromo-6-ethyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-4-cyanobenzamide

C20H13BrF9N3O — CID 59226974

About 3-amino-N-[2-bromo-6-ethyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-4-cyanobenzamide

3-amino-N-[2-bromo-6-ethyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-4-cyanobenzamide (PubChem CID 59226974) has the molecular formula C20H13BrF9N3O and a molecular weight of 562.23 g/mol. Its IUPAC name is 3-amino-N-[2-bromo-6-ethyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-4-cyanobenzamide.

Molecular Properties

• Compound Name: 3-amino-N-[2-bromo-6-ethyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-4-cyanobenzamide
• PubChem CID: 59226974
• Molecular Formula: C20H13BrF9N3O
• Molecular Weight: 562.23 g/mol
• Exact Mass: 561.01
• IUPAC Name: 3-amino-N-[2-bromo-6-ethyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-4-cyanobenzamide
• SMILES: CCc1cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)cc(Br)c1NC(=O)c1ccc(C#N)c(N)c1
• InChI: InChI=1S/C20H13BrF9N3O/c1-2-9-5-12(17(22,19(25,26)27)18(23,24)20(28,29)30)7-13(21)15(9)33-16(34)10-3-4-11(8-31)14(32)6-10/h3-7H,2,32H2,1H3,(H,33,34)
• InChIKey: NSIVVTGQNPVPMC-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 78.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.23
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-bromo-6-ethyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-4-cyanobenzamide?

The IUPAC name of 3-amino-N-[2-bromo-6-ethyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-4-cyanobenzamide (CID 59226974) is 3-amino-N-[2-bromo-6-ethyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-4-cyanobenzamide.

What is the SMILES notation for 3-amino-N-[2-bromo-6-ethyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-4-cyanobenzamide?

The canonical SMILES for 3-amino-N-[2-bromo-6-ethyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-4-cyanobenzamide is CCc1cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)cc(Br)c1NC(=O)c1ccc(C#N)c(N)c1.

What is the InChIKey of 3-amino-N-[2-bromo-6-ethyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-4-cyanobenzamide?

The InChIKey is NSIVVTGQNPVPMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrF9N3O/c1-2-9-5-12(17(22,19(25,26)27)18(23,24)20(28,29)30)7-13(21)15(9)33-16(34)10-3-4-11(8-31)14(32)6-10/h3-7H,2,32H2,1H3,(H,33,34).

What are the key properties of 3-amino-N-[2-bromo-6-ethyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-4-cyanobenzamide?

3-amino-N-[2-bromo-6-ethyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-4-cyanobenzamide has a molecular weight of 562.23 g/mol, XLogP of 6.64, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[2-bromo-6-ethyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-4-cyanobenzamide is sourced from PubChem (CID 59226974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).