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

C26H13F29N2O2 — CID 101316102

IUPAC3-isocyanato-2-methyl-N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-nonacosafluoroheptadecan-2-yl)benzamide
SMILESCc1c(N=C=O)cccc1C(=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)F
InChIInChI=1S/C26H13F29N2O2/c1-8(57-12(59)10-4-3-5-11(9(10)2)56-7-58)6-13(27,28)14(29,30)15(31,32)16(33,34)17(35,36)18(37,38)19(39,40)20(41,42)21(43,44)22(45,46)23(47,48)24(49,50)25(51,52)26(53,54)55/h3-5,8H,6H2,1-2H3,(H,57,59)
InChIKeyXIIYIPJBFYSOLE-UHFFFAOYSA-N
MW936.34 g/mol
LogP11.29
Rot. Bonds17

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

3-isocyanato-2-methyl-N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-nonacosafluoroheptadecan-2-yl)benzamide (PubChem CID 101316102) has the molecular formula C26H13F29N2O2 and a molecular weight of 936.34 g/mol. Its IUPAC name is 3-isocyanato-2-methyl-N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-nonacosafluoroheptadecan-2-yl)benzamide.

Molecular Properties

Compound Name3-isocyanato-2-methyl-N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-nonacosafluoroheptadecan-2-yl)benzamide
PubChem CID101316102
Molecular FormulaC26H13F29N2O2
Molecular Weight936.34 g/mol
Exact Mass936.05
IUPAC Name3-isocyanato-2-methyl-N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-nonacosafluoroheptadecan-2-yl)benzamide
SMILESCc1c(N=C=O)cccc1C(=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)F
InChIInChI=1S/C26H13F29N2O2/c1-8(57-12(59)10-4-3-5-11(9(10)2)56-7-58)6-13(27,28)14(29,30)15(31,32)16(33,34)17(35,36)18(37,38)19(39,40)20(41,42)21(43,44)22(45,46)23(47,48)24(49,50)25(51,52)26(53,54)55/h3-5,8H,6H2,1-2H3,(H,57,59)
InChIKeyXIIYIPJBFYSOLE-UHFFFAOYSA-N
XLogP11.29
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500936.34
LogP ≤ 511.29
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 3-isocyanato-2-methyl-N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-nonacosafluoroheptadecan-2-yl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-isocyanato-2-methyl-N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-nonacosafluoroheptadecan-2-yl)benzamide?
The IUPAC name of 3-isocyanato-2-methyl-N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-nonacosafluoroheptadecan-2-yl)benzamide (CID 101316102) is 3-isocyanato-2-methyl-N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-nonacosafluoroheptadecan-2-yl)benzamide.
What is the SMILES notation for 3-isocyanato-2-methyl-N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-nonacosafluoroheptadecan-2-yl)benzamide?
The canonical SMILES for 3-isocyanato-2-methyl-N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-nonacosafluoroheptadecan-2-yl)benzamide is Cc1c(N=C=O)cccc1C(=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)F.
What is the InChIKey of 3-isocyanato-2-methyl-N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-nonacosafluoroheptadecan-2-yl)benzamide?
The InChIKey is XIIYIPJBFYSOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H13F29N2O2/c1-8(57-12(59)10-4-3-5-11(9(10)2)56-7-58)6-13(27,28)14(29,30)15(31,32)16(33,34)17(35,36)18(37,38)19(39,40)20(41,42)21(43,44)22(45,46)23(47,48)24(49,50)25(51,52)26(53,54)55/h3-5,8H,6H2,1-2H3,(H,57,59).
What are the key properties of 3-isocyanato-2-methyl-N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-nonacosafluoroheptadecan-2-yl)benzamide?
3-isocyanato-2-methyl-N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-nonacosafluoroheptadecan-2-yl)benzamide has a molecular weight of 936.34 g/mol, XLogP of 11.29, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyanato-2-methyl-N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-nonacosafluoroheptadecan-2-yl)benzamide is sourced from PubChem (CID 101316102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).