3-amino-4-(dimethylamino)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide

C20H20F7N3O — CID 59202372

About 3-amino-4-(dimethylamino)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide

3-amino-4-(dimethylamino)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide (PubChem CID 59202372) has the molecular formula C20H20F7N3O and a molecular weight of 451.39 g/mol. Its IUPAC name is 3-amino-4-(dimethylamino)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide.

Molecular Properties

• Compound Name: 3-amino-4-(dimethylamino)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide
• PubChem CID: 59202372
• Molecular Formula: C20H20F7N3O
• Molecular Weight: 451.39 g/mol
• Exact Mass: 451.15
• IUPAC Name: 3-amino-4-(dimethylamino)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide
• SMILES: Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1NC(=O)c1ccc(N(C)C)c(N)c1
• InChI: InChI=1S/C20H20F7N3O/c1-10-7-13(18(21,19(22,23)24)20(25,26)27)8-11(2)16(10)29-17(31)12-5-6-15(30(3)4)14(28)9-12/h5-9H,28H2,1-4H3,(H,29,31)
• InChIKey: DUGOSHOMBSUKJM-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 58.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.39
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(dimethylamino)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide?

The IUPAC name of 3-amino-4-(dimethylamino)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide (CID 59202372) is 3-amino-4-(dimethylamino)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide.

What is the SMILES notation for 3-amino-4-(dimethylamino)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide?

The canonical SMILES for 3-amino-4-(dimethylamino)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide is Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1NC(=O)c1ccc(N(C)C)c(N)c1.

What is the InChIKey of 3-amino-4-(dimethylamino)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide?

The InChIKey is DUGOSHOMBSUKJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F7N3O/c1-10-7-13(18(21,19(22,23)24)20(25,26)27)8-11(2)16(10)29-17(31)12-5-6-15(30(3)4)14(28)9-12/h5-9H,28H2,1-4H3,(H,29,31).

What are the key properties of 3-amino-4-(dimethylamino)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide?

3-amino-4-(dimethylamino)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide has a molecular weight of 451.39 g/mol, XLogP of 5.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-4-(dimethylamino)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide is sourced from PubChem (CID 59202372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).