2-isocyanato-6-methyl-N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-tritriacontafluorononadecan-2-yl)benzamide

C28H13F33N2O2 — CID 101316121

About 2-isocyanato-6-methyl-N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-tritriacontafluorononadecan-2-yl)benzamide

2-isocyanato-6-methyl-N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-tritriacontafluorononadecan-2-yl)benzamide (PubChem CID 101316121) has the molecular formula C28H13F33N2O2 and a molecular weight of 1036.36 g/mol. Its IUPAC name is 2-isocyanato-6-methyl-N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-tritriacontafluorononadecan-2-yl)benzamide.

Molecular Properties

• Compound Name: 2-isocyanato-6-methyl-N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-tritriacontafluorononadecan-2-yl)benzamide
• PubChem CID: 101316121
• Molecular Formula: C28H13F33N2O2
• Molecular Weight: 1036.36 g/mol
• Exact Mass: 1036.05
• IUPAC Name: 2-isocyanato-6-methyl-N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-tritriacontafluorononadecan-2-yl)benzamide
• SMILES: Cc1cccc(N=C=O)c1C(=O)NC(C)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C28H13F33N2O2/c1-8-4-3-5-10(62-7-64)11(8)12(65)63-9(2)6-13(29,30)14(31,32)15(33,34)16(35,36)17(37,38)18(39,40)19(41,42)20(43,44)21(45,46)22(47,48)23(49,50)24(51,52)25(53,54)26(55,56)27(57,58)28(59,60)61/h3-5,9H,6H2,1-2H3,(H,63,65)
• InChIKey: ATZFEEMUTJEZDC-UHFFFAOYSA-N
• XLogP: 12.56
• TPSA: 58.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 19
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1036.36
LogP ≤ 5	12.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-isocyanato-6-methyl-N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-tritriacontafluorononadecan-2-yl)benzamide?

The IUPAC name of 2-isocyanato-6-methyl-N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-tritriacontafluorononadecan-2-yl)benzamide (CID 101316121) is 2-isocyanato-6-methyl-N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-tritriacontafluorononadecan-2-yl)benzamide.

What is the SMILES notation for 2-isocyanato-6-methyl-N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-tritriacontafluorononadecan-2-yl)benzamide?

The canonical SMILES for 2-isocyanato-6-methyl-N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-tritriacontafluorononadecan-2-yl)benzamide is Cc1cccc(N=C=O)c1C(=O)NC(C)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of 2-isocyanato-6-methyl-N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-tritriacontafluorononadecan-2-yl)benzamide?

The InChIKey is ATZFEEMUTJEZDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H13F33N2O2/c1-8-4-3-5-10(62-7-64)11(8)12(65)63-9(2)6-13(29,30)14(31,32)15(33,34)16(35,36)17(37,38)18(39,40)19(41,42)20(43,44)21(45,46)22(47,48)23(49,50)24(51,52)25(53,54)26(55,56)27(57,58)28(59,60)61/h3-5,9H,6H2,1-2H3,(H,63,65).

What are the key properties of 2-isocyanato-6-methyl-N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-tritriacontafluorononadecan-2-yl)benzamide?

2-isocyanato-6-methyl-N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-tritriacontafluorononadecan-2-yl)benzamide has a molecular weight of 1036.36 g/mol, XLogP of 12.56, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-isocyanato-6-methyl-N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-tritriacontafluorononadecan-2-yl)benzamide is sourced from PubChem (CID 101316121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).