2-isocyanato-3-methyl-N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,24-tritetracontafluorotetracosan-2-yl)benzamide

C33H13F43N2O2 — CID 101316168

IUPAC2-isocyanato-3-methyl-N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,24-tritetracontafluorotetracosan-2-yl)benzamide
SMILESCc1cccc(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)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1N=C=O
InChIInChI=1S/C33H13F43N2O2/c1-8-4-3-5-10(11(8)77-7-79)12(80)78-9(2)6-13(34,35)14(36,37)15(38,39)16(40,41)17(42,43)18(44,45)19(46,47)20(48,49)21(50,51)22(52,53)23(54,55)24(56,57)25(58,59)26(60,61)27(62,63)28(64,65)29(66,67)30(68,69)31(70,71)32(72,73)33(74,75)76/h3-5,9H,6H2,1-2H3,(H,78,80)
InChIKeySIFIYIDEPVJLAX-UHFFFAOYSA-N
MW1286.39 g/mol
LogP15.74
Rot. Bonds24

About 2-isocyanato-3-methyl-N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,24-tritetracontafluorotetracosan-2-yl)benzamide

2-isocyanato-3-methyl-N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,24-tritetracontafluorotetracosan-2-yl)benzamide (PubChem CID 101316168) has the molecular formula C33H13F43N2O2 and a molecular weight of 1286.39 g/mol. Its IUPAC name is 2-isocyanato-3-methyl-N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,24-tritetracontafluorotetracosan-2-yl)benzamide.

Molecular Properties

Compound Name2-isocyanato-3-methyl-N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,24-tritetracontafluorotetracosan-2-yl)benzamide
PubChem CID101316168
Molecular FormulaC33H13F43N2O2
Molecular Weight1286.39 g/mol
Exact Mass1286.03
IUPAC Name2-isocyanato-3-methyl-N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,24-tritetracontafluorotetracosan-2-yl)benzamide
SMILESCc1cccc(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)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1N=C=O
InChIInChI=1S/C33H13F43N2O2/c1-8-4-3-5-10(11(8)77-7-79)12(80)78-9(2)6-13(34,35)14(36,37)15(38,39)16(40,41)17(42,43)18(44,45)19(46,47)20(48,49)21(50,51)22(52,53)23(54,55)24(56,57)25(58,59)26(60,61)27(62,63)28(64,65)29(66,67)30(68,69)31(70,71)32(72,73)33(74,75)76/h3-5,9H,6H2,1-2H3,(H,78,80)
InChIKeySIFIYIDEPVJLAX-UHFFFAOYSA-N
XLogP15.74
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001286.39
LogP ≤ 515.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

Analyze 2-isocyanato-3-methyl-N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,24-tritetracontafluorotetracosan-2-yl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-isocyanato-3-methyl-N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,24-tritetracontafluorotetracosan-2-yl)benzamide?
The IUPAC name of 2-isocyanato-3-methyl-N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,24-tritetracontafluorotetracosan-2-yl)benzamide (CID 101316168) is 2-isocyanato-3-methyl-N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,24-tritetracontafluorotetracosan-2-yl)benzamide.
What is the SMILES notation for 2-isocyanato-3-methyl-N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,24-tritetracontafluorotetracosan-2-yl)benzamide?
The canonical SMILES for 2-isocyanato-3-methyl-N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,24-tritetracontafluorotetracosan-2-yl)benzamide is Cc1cccc(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)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1N=C=O.
What is the InChIKey of 2-isocyanato-3-methyl-N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,24-tritetracontafluorotetracosan-2-yl)benzamide?
The InChIKey is SIFIYIDEPVJLAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H13F43N2O2/c1-8-4-3-5-10(11(8)77-7-79)12(80)78-9(2)6-13(34,35)14(36,37)15(38,39)16(40,41)17(42,43)18(44,45)19(46,47)20(48,49)21(50,51)22(52,53)23(54,55)24(56,57)25(58,59)26(60,61)27(62,63)28(64,65)29(66,67)30(68,69)31(70,71)32(72,73)33(74,75)76/h3-5,9H,6H2,1-2H3,(H,78,80).
What are the key properties of 2-isocyanato-3-methyl-N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,24-tritetracontafluorotetracosan-2-yl)benzamide?
2-isocyanato-3-methyl-N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,24-tritetracontafluorotetracosan-2-yl)benzamide has a molecular weight of 1286.39 g/mol, XLogP of 15.74, 24 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanato-3-methyl-N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,24-tritetracontafluorotetracosan-2-yl)benzamide is sourced from PubChem (CID 101316168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).