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

C21H8F22N2O2 — CID 4187067

IUPAC1,2,2,3,3,4,4,5,5,6,6-undecafluoro-N-[4-methyl-2-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexanecarbonyl)amino]phenyl]cyclohexane-1-carboxamide
SMILESCc1ccc(NC(=O)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)F)c(NC(=O)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)F)c1
InChIInChI=1S/C21H8F22N2O2/c1-5-2-3-6(44-8(46)10(22)12(24,25)16(32,33)20(40,41)17(34,35)13(10,26)27)7(4-5)45-9(47)11(23)14(28,29)18(36,37)21(42,43)19(38,39)15(11,30)31/h2-4H,1H3,(H,44,46)(H,45,47)
InChIKeyISLPVIFQDKZFLD-UHFFFAOYSA-N
MW738.26 g/mol
LogP7.67
Rot. Bonds4

About 1,2,2,3,3,4,4,5,5,6,6-undecafluoro-N-[4-methyl-2-[(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-methyl-2-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexanecarbonyl)amino]phenyl]cyclohexane-1-carboxamide (PubChem CID 4187067) has the molecular formula C21H8F22N2O2 and a molecular weight of 738.26 g/mol. Its IUPAC name is 1,2,2,3,3,4,4,5,5,6,6-undecafluoro-N-[4-methyl-2-[(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-methyl-2-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexanecarbonyl)amino]phenyl]cyclohexane-1-carboxamide
PubChem CID4187067
Molecular FormulaC21H8F22N2O2
Molecular Weight738.26 g/mol
Exact Mass738.02
IUPAC Name1,2,2,3,3,4,4,5,5,6,6-undecafluoro-N-[4-methyl-2-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexanecarbonyl)amino]phenyl]cyclohexane-1-carboxamide
SMILESCc1ccc(NC(=O)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)F)c(NC(=O)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)F)c1
InChIInChI=1S/C21H8F22N2O2/c1-5-2-3-6(44-8(46)10(22)12(24,25)16(32,33)20(40,41)17(34,35)13(10,26)27)7(4-5)45-9(47)11(23)14(28,29)18(36,37)21(42,43)19(38,39)15(11,30)31/h2-4H,1H3,(H,44,46)(H,45,47)
InChIKeyISLPVIFQDKZFLD-UHFFFAOYSA-N
XLogP7.67
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.26
LogP ≤ 57.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 1,2,2,3,3,4,4,5,5,6,6-undecafluoro-N-[4-methyl-2-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexanecarbonyl)amino]phenyl]cyclohexane-1-carboxamide with MolForge

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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-methyl-2-[(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-methyl-2-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexanecarbonyl)amino]phenyl]cyclohexane-1-carboxamide (CID 4187067) is 1,2,2,3,3,4,4,5,5,6,6-undecafluoro-N-[4-methyl-2-[(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-methyl-2-[(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-methyl-2-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexanecarbonyl)amino]phenyl]cyclohexane-1-carboxamide is Cc1ccc(NC(=O)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)F)c(NC(=O)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)F)c1.
What is the InChIKey of 1,2,2,3,3,4,4,5,5,6,6-undecafluoro-N-[4-methyl-2-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexanecarbonyl)amino]phenyl]cyclohexane-1-carboxamide?
The InChIKey is ISLPVIFQDKZFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H8F22N2O2/c1-5-2-3-6(44-8(46)10(22)12(24,25)16(32,33)20(40,41)17(34,35)13(10,26)27)7(4-5)45-9(47)11(23)14(28,29)18(36,37)21(42,43)19(38,39)15(11,30)31/h2-4H,1H3,(H,44,46)(H,45,47).
What are the key properties of 1,2,2,3,3,4,4,5,5,6,6-undecafluoro-N-[4-methyl-2-[(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-methyl-2-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexanecarbonyl)amino]phenyl]cyclohexane-1-carboxamide has a molecular weight of 738.26 g/mol, XLogP of 7.67, 4 rotatable bonds, 2 hydrogen bond donors, and 2 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-methyl-2-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexanecarbonyl)amino]phenyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 4187067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).