4-cyano-3-[(4-cyanobenzoyl)-ethylamino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide;4-cyano-3-(ethylamino)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide;4-isocyanobenzoyl chloride

C58H43ClF14N8O4 — CID 158532314

About 4-cyano-3-[(4-cyanobenzoyl)-ethylamino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide;4-cyano-3-(ethylamino)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide;4-isocyanobenzoyl chloride

4-cyano-3-[(4-cyanobenzoyl)-ethylamino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide;4-cyano-3-(ethylamino)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide;4-isocyanobenzoyl chloride (PubChem CID 158532314) has the molecular formula C58H43ClF14N8O4 and a molecular weight of 1217.46 g/mol. Its IUPAC name is 4-cyano-3-[(4-cyanobenzoyl)-ethylamino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide;4-cyano-3-(ethylamino)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide;4-isocyanobenzoyl chloride.

Molecular Properties

• Compound Name: 4-cyano-3-[(4-cyanobenzoyl)-ethylamino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide;4-cyano-3-(ethylamino)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide;4-isocyanobenzoyl chloride
• PubChem CID: 158532314
• Molecular Formula: C58H43ClF14N8O4
• Molecular Weight: 1217.46 g/mol
• Exact Mass: 1216.29
• IUPAC Name: 4-cyano-3-[(4-cyanobenzoyl)-ethylamino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide;4-cyano-3-(ethylamino)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide;4-isocyanobenzoyl chloride
• SMILES: CCN(C(=O)c1ccc(C#N)cc1)c1cc(C(=O)Nc2c(C)cc(C(F)(C(F)(F)F)C(F)(F)F)cc2C)ccc1C#N.CCNc1cc(C(=O)Nc2c(C)cc(C(F)(C(F)(F)F)C(F)(F)F)cc2C)ccc1C#N.[C-]#[N+]c1ccc(C(=O)Cl)cc1
• InChI: InChI=1S/C29H21F7N4O2.C21H18F7N3O.C8H4ClNO/c1-4-40(26(42)19-7-5-18(14-37)6-8-19)23-13-20(9-10-21(23)15-38)25(41)39-24-16(2)11-22(12-17(24)3)27(30,28(31,32)33)29(34,35)36;1-4-30-16-9-13(5-6-14(16)10-29)18(32)31-17-11(2)7-15(8-12(17)3)19(22,20(23,24)25)21(26,27)28;1-10-7-4-2-6(3-5-7)8(9)11/h5-13H,4H2,1-3H3,(H,39,41);5-9,30H,4H2,1-3H3,(H,31,32);2-5H
• InChIKey: HNNDWFOUCCYKDP-UHFFFAOYSA-N
• XLogP: 16.02
• TPSA: 183.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1217.46
LogP ≤ 5	16.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-cyano-3-[(4-cyanobenzoyl)-ethylamino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide;4-cyano-3-(ethylamino)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide;4-isocyanobenzoyl chloride?

The IUPAC name of 4-cyano-3-[(4-cyanobenzoyl)-ethylamino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide;4-cyano-3-(ethylamino)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide;4-isocyanobenzoyl chloride (CID 158532314) is 4-cyano-3-[(4-cyanobenzoyl)-ethylamino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide;4-cyano-3-(ethylamino)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide;4-isocyanobenzoyl chloride.

What is the SMILES notation for 4-cyano-3-[(4-cyanobenzoyl)-ethylamino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide;4-cyano-3-(ethylamino)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide;4-isocyanobenzoyl chloride?

The canonical SMILES for 4-cyano-3-[(4-cyanobenzoyl)-ethylamino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide;4-cyano-3-(ethylamino)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide;4-isocyanobenzoyl chloride is CCN(C(=O)c1ccc(C#N)cc1)c1cc(C(=O)Nc2c(C)cc(C(F)(C(F)(F)F)C(F)(F)F)cc2C)ccc1C#N.CCNc1cc(C(=O)Nc2c(C)cc(C(F)(C(F)(F)F)C(F)(F)F)cc2C)ccc1C#N.[C-]#[N+]c1ccc(C(=O)Cl)cc1.

What is the InChIKey of 4-cyano-3-[(4-cyanobenzoyl)-ethylamino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide;4-cyano-3-(ethylamino)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide;4-isocyanobenzoyl chloride?

The InChIKey is HNNDWFOUCCYKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F7N4O2.C21H18F7N3O.C8H4ClNO/c1-4-40(26(42)19-7-5-18(14-37)6-8-19)23-13-20(9-10-21(23)15-38)25(41)39-24-16(2)11-22(12-17(24)3)27(30,28(31,32)33)29(34,35)36;1-4-30-16-9-13(5-6-14(16)10-29)18(32)31-17-11(2)7-15(8-12(17)3)19(22,20(23,24)25)21(26,27)28;1-10-7-4-2-6(3-5-7)8(9)11/h5-13H,4H2,1-3H3,(H,39,41);5-9,30H,4H2,1-3H3,(H,31,32);2-5H.

What are the key properties of 4-cyano-3-[(4-cyanobenzoyl)-ethylamino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide;4-cyano-3-(ethylamino)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide;4-isocyanobenzoyl chloride?

4-cyano-3-[(4-cyanobenzoyl)-ethylamino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide;4-cyano-3-(ethylamino)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide;4-isocyanobenzoyl chloride has a molecular weight of 1217.46 g/mol, XLogP of 16.02, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyano-3-[(4-cyanobenzoyl)-ethylamino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide;4-cyano-3-(ethylamino)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide;4-isocyanobenzoyl chloride is sourced from PubChem (CID 158532314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).