1,2,2,3,3,4,4,5,5,6,6-undecafluoro-N-[4-phenyldiazenyl-3-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexanecarbonyl)amino]phenyl]cyclohexane-1-carboxamide

C26H10F22N4O2 — CID 4125852

IUPAC1,2,2,3,3,4,4,5,5,6,6-undecafluoro-N-[4-phenyldiazenyl-3-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexanecarbonyl)amino]phenyl]cyclohexane-1-carboxamide
SMILESO=C(Nc1ccc(/N=N\c2ccccc2)c(NC(=O)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)F)c1)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C26H10F22N4O2/c27-15(17(29,30)21(37,38)25(45,46)22(39,40)18(15,31)32)13(53)49-10-6-7-11(52-51-9-4-2-1-3-5-9)12(8-10)50-14(54)16(28)19(33,34)23(41,42)26(47,48)24(43,44)20(16,35)36/h1-8H,(H,49,53)(H,50,54)/b52-51-
InChIKeyXPTHOPARKYGZDB-LLSHYXBFSA-N
MW828.35 g/mol
LogP9.78
Rot. Bonds6

About 1,2,2,3,3,4,4,5,5,6,6-undecafluoro-N-[4-phenyldiazenyl-3-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexanecarbonyl)amino]phenyl]cyclohexane-1-carboxamide

1,2,2,3,3,4,4,5,5,6,6-undecafluoro-N-[4-phenyldiazenyl-3-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexanecarbonyl)amino]phenyl]cyclohexane-1-carboxamide (PubChem CID 4125852) has the molecular formula C26H10F22N4O2 and a molecular weight of 828.35 g/mol. Its IUPAC name is 1,2,2,3,3,4,4,5,5,6,6-undecafluoro-N-[4-phenyldiazenyl-3-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexanecarbonyl)amino]phenyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1,2,2,3,3,4,4,5,5,6,6-undecafluoro-N-[4-phenyldiazenyl-3-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexanecarbonyl)amino]phenyl]cyclohexane-1-carboxamide
PubChem CID4125852
Molecular FormulaC26H10F22N4O2
Molecular Weight828.35 g/mol
Exact Mass828.05
IUPAC Name1,2,2,3,3,4,4,5,5,6,6-undecafluoro-N-[4-phenyldiazenyl-3-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexanecarbonyl)amino]phenyl]cyclohexane-1-carboxamide
SMILESO=C(Nc1ccc(/N=N\c2ccccc2)c(NC(=O)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)F)c1)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C26H10F22N4O2/c27-15(17(29,30)21(37,38)25(45,46)22(39,40)18(15,31)32)13(53)49-10-6-7-11(52-51-9-4-2-1-3-5-9)12(8-10)50-14(54)16(28)19(33,34)23(41,42)26(47,48)24(43,44)20(16,35)36/h1-8H,(H,49,53)(H,50,54)/b52-51-
InChIKeyXPTHOPARKYGZDB-LLSHYXBFSA-N
XLogP9.78
TPSA82.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.35
LogP ≤ 59.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,2,3,3,4,4,5,5,6,6-undecafluoro-N-[4-phenyldiazenyl-3-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexanecarbonyl)amino]phenyl]cyclohexane-1-carboxamide?
The IUPAC name of 1,2,2,3,3,4,4,5,5,6,6-undecafluoro-N-[4-phenyldiazenyl-3-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexanecarbonyl)amino]phenyl]cyclohexane-1-carboxamide (CID 4125852) is 1,2,2,3,3,4,4,5,5,6,6-undecafluoro-N-[4-phenyldiazenyl-3-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexanecarbonyl)amino]phenyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 1,2,2,3,3,4,4,5,5,6,6-undecafluoro-N-[4-phenyldiazenyl-3-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexanecarbonyl)amino]phenyl]cyclohexane-1-carboxamide?
The canonical SMILES for 1,2,2,3,3,4,4,5,5,6,6-undecafluoro-N-[4-phenyldiazenyl-3-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexanecarbonyl)amino]phenyl]cyclohexane-1-carboxamide is O=C(Nc1ccc(/N=N\c2ccccc2)c(NC(=O)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)F)c1)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 1,2,2,3,3,4,4,5,5,6,6-undecafluoro-N-[4-phenyldiazenyl-3-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexanecarbonyl)amino]phenyl]cyclohexane-1-carboxamide?
The InChIKey is XPTHOPARKYGZDB-LLSHYXBFSA-N. The full InChI is InChI=1S/C26H10F22N4O2/c27-15(17(29,30)21(37,38)25(45,46)22(39,40)18(15,31)32)13(53)49-10-6-7-11(52-51-9-4-2-1-3-5-9)12(8-10)50-14(54)16(28)19(33,34)23(41,42)26(47,48)24(43,44)20(16,35)36/h1-8H,(H,49,53)(H,50,54)/b52-51-.
What are the key properties of 1,2,2,3,3,4,4,5,5,6,6-undecafluoro-N-[4-phenyldiazenyl-3-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexanecarbonyl)amino]phenyl]cyclohexane-1-carboxamide?
1,2,2,3,3,4,4,5,5,6,6-undecafluoro-N-[4-phenyldiazenyl-3-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexanecarbonyl)amino]phenyl]cyclohexane-1-carboxamide has a molecular weight of 828.35 g/mol, XLogP of 9.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2,3,3,4,4,5,5,6,6-undecafluoro-N-[4-phenyldiazenyl-3-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexanecarbonyl)amino]phenyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 4125852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).