N,N'-bis[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2,2,3,3,4,4,5,5-octafluorohexanediamide

C24H32F8N2O2 — CID 4100261

IUPACN,N'-bis[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2,2,3,3,4,4,5,5-octafluorohexanediamide
SMILESCC(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NC(C)C1CC2CCC1C2)C1CC2CCC1C2
InChIInChI=1S/C24H32F8N2O2/c1-11(17-9-13-3-5-15(17)7-13)33-19(35)21(25,26)23(29,30)24(31,32)22(27,28)20(36)34-12(2)18-10-14-4-6-16(18)8-14/h11-18H,3-10H2,1-2H3,(H,33,35)(H,34,36)
InChIKeyYUBMXFDULICDCZ-UHFFFAOYSA-N
MW532.52 g/mol
LogP5.41
Rot. Bonds9

About N,N'-bis[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2,2,3,3,4,4,5,5-octafluorohexanediamide

N,N'-bis[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2,2,3,3,4,4,5,5-octafluorohexanediamide (PubChem CID 4100261) has the molecular formula C24H32F8N2O2 and a molecular weight of 532.52 g/mol. Its IUPAC name is N,N'-bis[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2,2,3,3,4,4,5,5-octafluorohexanediamide.

Molecular Properties

Compound NameN,N'-bis[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2,2,3,3,4,4,5,5-octafluorohexanediamide
PubChem CID4100261
Molecular FormulaC24H32F8N2O2
Molecular Weight532.52 g/mol
Exact Mass532.23
IUPAC NameN,N'-bis[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2,2,3,3,4,4,5,5-octafluorohexanediamide
SMILESCC(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NC(C)C1CC2CCC1C2)C1CC2CCC1C2
InChIInChI=1S/C24H32F8N2O2/c1-11(17-9-13-3-5-15(17)7-13)33-19(35)21(25,26)23(29,30)24(31,32)22(27,28)20(36)34-12(2)18-10-14-4-6-16(18)8-14/h11-18H,3-10H2,1-2H3,(H,33,35)(H,34,36)
InChIKeyYUBMXFDULICDCZ-UHFFFAOYSA-N
XLogP5.41
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.52
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2,2,3,3,4,4,5,5-octafluorohexanediamide?
The IUPAC name of N,N'-bis[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2,2,3,3,4,4,5,5-octafluorohexanediamide (CID 4100261) is N,N'-bis[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2,2,3,3,4,4,5,5-octafluorohexanediamide.
What is the SMILES notation for N,N'-bis[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2,2,3,3,4,4,5,5-octafluorohexanediamide?
The canonical SMILES for N,N'-bis[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2,2,3,3,4,4,5,5-octafluorohexanediamide is CC(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NC(C)C1CC2CCC1C2)C1CC2CCC1C2.
What is the InChIKey of N,N'-bis[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2,2,3,3,4,4,5,5-octafluorohexanediamide?
The InChIKey is YUBMXFDULICDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F8N2O2/c1-11(17-9-13-3-5-15(17)7-13)33-19(35)21(25,26)23(29,30)24(31,32)22(27,28)20(36)34-12(2)18-10-14-4-6-16(18)8-14/h11-18H,3-10H2,1-2H3,(H,33,35)(H,34,36).
What are the key properties of N,N'-bis[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2,2,3,3,4,4,5,5-octafluorohexanediamide?
N,N'-bis[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2,2,3,3,4,4,5,5-octafluorohexanediamide has a molecular weight of 532.52 g/mol, XLogP of 5.41, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2,2,3,3,4,4,5,5-octafluorohexanediamide is sourced from PubChem (CID 4100261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).