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

C29H13F35N2O2 — CID 101316136

IUPAC4-isocyanato-2-methyl-N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-pentatriacontafluoroicosan-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)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C29H13F35N2O2/c1-8-5-10(65-7-67)3-4-11(8)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)
InChIKeyZNZRDIHUVCVJIQ-UHFFFAOYSA-N
MW1086.36 g/mol
LogP13.20
Rot. Bonds20

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

4-isocyanato-2-methyl-N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-pentatriacontafluoroicosan-2-yl)benzamide (PubChem CID 101316136) has the molecular formula C29H13F35N2O2 and a molecular weight of 1086.36 g/mol. Its IUPAC name is 4-isocyanato-2-methyl-N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-pentatriacontafluoroicosan-2-yl)benzamide.

Molecular Properties

Compound Name4-isocyanato-2-methyl-N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-pentatriacontafluoroicosan-2-yl)benzamide
PubChem CID101316136
Molecular FormulaC29H13F35N2O2
Molecular Weight1086.36 g/mol
Exact Mass1086.04
IUPAC Name4-isocyanato-2-methyl-N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-pentatriacontafluoroicosan-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)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C29H13F35N2O2/c1-8-5-10(65-7-67)3-4-11(8)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)
InChIKeyZNZRDIHUVCVJIQ-UHFFFAOYSA-N
XLogP13.20
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001086.36
LogP ≤ 513.20
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 4-isocyanato-2-methyl-N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-pentatriacontafluoroicosan-2-yl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-isocyanato-2-methyl-N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-pentatriacontafluoroicosan-2-yl)benzamide?
The IUPAC name of 4-isocyanato-2-methyl-N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-pentatriacontafluoroicosan-2-yl)benzamide (CID 101316136) is 4-isocyanato-2-methyl-N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-pentatriacontafluoroicosan-2-yl)benzamide.
What is the SMILES notation for 4-isocyanato-2-methyl-N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-pentatriacontafluoroicosan-2-yl)benzamide?
The canonical SMILES for 4-isocyanato-2-methyl-N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-pentatriacontafluoroicosan-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)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-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-pentatriacontafluoroicosan-2-yl)benzamide?
The InChIKey is ZNZRDIHUVCVJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H13F35N2O2/c1-8-5-10(65-7-67)3-4-11(8)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 4-isocyanato-2-methyl-N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-pentatriacontafluoroicosan-2-yl)benzamide?
4-isocyanato-2-methyl-N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-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 4-isocyanato-2-methyl-N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-pentatriacontafluoroicosan-2-yl)benzamide is sourced from PubChem (CID 101316136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).