3-amino-4-cyano-N-[2,6-diethyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]benzamide

C22H18F9N3O — CID 87495556

About 3-amino-4-cyano-N-[2,6-diethyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]benzamide

3-amino-4-cyano-N-[2,6-diethyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]benzamide (PubChem CID 87495556) has the molecular formula C22H18F9N3O and a molecular weight of 511.39 g/mol. Its IUPAC name is 3-amino-4-cyano-N-[2,6-diethyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-amino-4-cyano-N-[2,6-diethyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]benzamide
• PubChem CID: 87495556
• Molecular Formula: C22H18F9N3O
• Molecular Weight: 511.39 g/mol
• Exact Mass: 511.13
• IUPAC Name: 3-amino-4-cyano-N-[2,6-diethyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]benzamide
• SMILES: CCc1cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)cc(CC)c1NC(=O)c1ccc(C#N)c(N)c1
• InChI: InChI=1S/C22H18F9N3O/c1-3-11-7-15(19(23,21(26,27)28)20(24,25)22(29,30)31)8-12(4-2)17(11)34-18(35)13-5-6-14(10-32)16(33)9-13/h5-9H,3-4,33H2,1-2H3,(H,34,35)
• InChIKey: KTLBGRMLLGCRKR-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 78.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.39
LogP ≤ 5	6.44
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-4-cyano-N-[2,6-diethyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]benzamide?

The IUPAC name of 3-amino-4-cyano-N-[2,6-diethyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]benzamide (CID 87495556) is 3-amino-4-cyano-N-[2,6-diethyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]benzamide.

What is the SMILES notation for 3-amino-4-cyano-N-[2,6-diethyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]benzamide?

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

What is the InChIKey of 3-amino-4-cyano-N-[2,6-diethyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]benzamide?

The InChIKey is KTLBGRMLLGCRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F9N3O/c1-3-11-7-15(19(23,21(26,27)28)20(24,25)22(29,30)31)8-12(4-2)17(11)34-18(35)13-5-6-14(10-32)16(33)9-13/h5-9H,3-4,33H2,1-2H3,(H,34,35).

What are the key properties of 3-amino-4-cyano-N-[2,6-diethyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]benzamide?

3-amino-4-cyano-N-[2,6-diethyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]benzamide has a molecular weight of 511.39 g/mol, XLogP of 6.44, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-4-cyano-N-[2,6-diethyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]benzamide is sourced from PubChem (CID 87495556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).