3-isocyanato-4-methyl-N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-pentatriacontafluoroicosan-2-yl)benzamide

C29H13F35N2O2 — CID 101316133

About 3-isocyanato-4-methyl-N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-pentatriacontafluoroicosan-2-yl)benzamide

3-isocyanato-4-methyl-N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-pentatriacontafluoroicosan-2-yl)benzamide (PubChem CID 101316133) has the molecular formula C29H13F35N2O2 and a molecular weight of 1086.36 g/mol. Its IUPAC name is 3-isocyanato-4-methyl-N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-pentatriacontafluoroicosan-2-yl)benzamide.

Molecular Properties

• Compound Name: 3-isocyanato-4-methyl-N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-pentatriacontafluoroicosan-2-yl)benzamide
• PubChem CID: 101316133
• Molecular Formula: C29H13F35N2O2
• Molecular Weight: 1086.36 g/mol
• Exact Mass: 1086.04
• IUPAC Name: 3-isocyanato-4-methyl-N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-pentatriacontafluoroicosan-2-yl)benzamide
• SMILES: Cc1ccc(C(=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)C(F)(F)F)cc1N=C=O
• InChI: InChI=1S/C29H13F35N2O2/c1-8-3-4-10(5-11(8)65-7-67)12(68)66-9(2)6-13(30,31)14(32,33)15(34,35)16(36,37)17(38,39)18(40,41)19(42,43)20(44,45)21(46,47)22(48,49)23(50,51)24(52,53)25(54,55)26(56,57)27(58,59)28(60,61)29(62,63)64/h3-5,9H,6H2,1-2H3,(H,66,68)
• InChIKey: WMZQXBOQLHWSHV-UHFFFAOYSA-N
• XLogP: 13.20
• TPSA: 58.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 20
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1086.36
LogP ≤ 5	13.20
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 3-isocyanato-4-methyl-N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-pentatriacontafluoroicosan-2-yl)benzamide?

The IUPAC name of 3-isocyanato-4-methyl-N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-pentatriacontafluoroicosan-2-yl)benzamide (CID 101316133) is 3-isocyanato-4-methyl-N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-pentatriacontafluoroicosan-2-yl)benzamide.

What is the SMILES notation for 3-isocyanato-4-methyl-N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-pentatriacontafluoroicosan-2-yl)benzamide?

The canonical SMILES for 3-isocyanato-4-methyl-N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-pentatriacontafluoroicosan-2-yl)benzamide is Cc1ccc(C(=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)C(F)(F)F)cc1N=C=O.

What is the InChIKey of 3-isocyanato-4-methyl-N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-pentatriacontafluoroicosan-2-yl)benzamide?

The InChIKey is WMZQXBOQLHWSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H13F35N2O2/c1-8-3-4-10(5-11(8)65-7-67)12(68)66-9(2)6-13(30,31)14(32,33)15(34,35)16(36,37)17(38,39)18(40,41)19(42,43)20(44,45)21(46,47)22(48,49)23(50,51)24(52,53)25(54,55)26(56,57)27(58,59)28(60,61)29(62,63)64/h3-5,9H,6H2,1-2H3,(H,66,68).

What are the key properties of 3-isocyanato-4-methyl-N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-pentatriacontafluoroicosan-2-yl)benzamide?

3-isocyanato-4-methyl-N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-pentatriacontafluoroicosan-2-yl)benzamide has a molecular weight of 1086.36 g/mol, XLogP of 13.20, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-isocyanato-4-methyl-N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-pentatriacontafluoroicosan-2-yl)benzamide is sourced from PubChem (CID 101316133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).