4-isocyanato-2-methyl-N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-pentacosafluoropentadecan-2-yl)benzamide

C24H13F25N2O2 — CID 101316086

IUPAC4-isocyanato-2-methyl-N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-pentacosafluoropentadecan-2-yl)benzamide
SMILESCc1cc(N=C=O)ccc1C(=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)F
InChIInChI=1S/C24H13F25N2O2/c1-8-5-10(50-7-52)3-4-11(8)12(53)51-9(2)6-13(25,26)14(27,28)15(29,30)16(31,32)17(33,34)18(35,36)19(37,38)20(39,40)21(41,42)22(43,44)23(45,46)24(47,48)49/h3-5,9H,6H2,1-2H3,(H,51,53)
InChIKeyGMYAGQBASUTQAW-UHFFFAOYSA-N
MW836.33 g/mol
LogP10.02
Rot. Bonds15

About 4-isocyanato-2-methyl-N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-pentacosafluoropentadecan-2-yl)benzamide

4-isocyanato-2-methyl-N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-pentacosafluoropentadecan-2-yl)benzamide (PubChem CID 101316086) has the molecular formula C24H13F25N2O2 and a molecular weight of 836.33 g/mol. Its IUPAC name is 4-isocyanato-2-methyl-N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-pentacosafluoropentadecan-2-yl)benzamide.

Molecular Properties

Compound Name4-isocyanato-2-methyl-N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-pentacosafluoropentadecan-2-yl)benzamide
PubChem CID101316086
Molecular FormulaC24H13F25N2O2
Molecular Weight836.33 g/mol
Exact Mass836.06
IUPAC Name4-isocyanato-2-methyl-N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-pentacosafluoropentadecan-2-yl)benzamide
SMILESCc1cc(N=C=O)ccc1C(=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)F
InChIInChI=1S/C24H13F25N2O2/c1-8-5-10(50-7-52)3-4-11(8)12(53)51-9(2)6-13(25,26)14(27,28)15(29,30)16(31,32)17(33,34)18(35,36)19(37,38)20(39,40)21(41,42)22(43,44)23(45,46)24(47,48)49/h3-5,9H,6H2,1-2H3,(H,51,53)
InChIKeyGMYAGQBASUTQAW-UHFFFAOYSA-N
XLogP10.02
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.33
LogP ≤ 510.02
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-isocyanato-2-methyl-N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-pentacosafluoropentadecan-2-yl)benzamide?
The IUPAC name of 4-isocyanato-2-methyl-N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-pentacosafluoropentadecan-2-yl)benzamide (CID 101316086) is 4-isocyanato-2-methyl-N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-pentacosafluoropentadecan-2-yl)benzamide.
What is the SMILES notation for 4-isocyanato-2-methyl-N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-pentacosafluoropentadecan-2-yl)benzamide?
The canonical SMILES for 4-isocyanato-2-methyl-N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-pentacosafluoropentadecan-2-yl)benzamide is Cc1cc(N=C=O)ccc1C(=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)F.
What is the InChIKey of 4-isocyanato-2-methyl-N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-pentacosafluoropentadecan-2-yl)benzamide?
The InChIKey is GMYAGQBASUTQAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13F25N2O2/c1-8-5-10(50-7-52)3-4-11(8)12(53)51-9(2)6-13(25,26)14(27,28)15(29,30)16(31,32)17(33,34)18(35,36)19(37,38)20(39,40)21(41,42)22(43,44)23(45,46)24(47,48)49/h3-5,9H,6H2,1-2H3,(H,51,53).
What are the key properties of 4-isocyanato-2-methyl-N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-pentacosafluoropentadecan-2-yl)benzamide?
4-isocyanato-2-methyl-N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-pentacosafluoropentadecan-2-yl)benzamide has a molecular weight of 836.33 g/mol, XLogP of 10.02, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyanato-2-methyl-N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-pentacosafluoropentadecan-2-yl)benzamide is sourced from PubChem (CID 101316086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).