2,2,3,3,4,4,5,5-octafluoro-N,N'-dioctylhexanediamide

C22H36F8N2O2 — CID 4134116

IUPAC2,2,3,3,4,4,5,5-octafluoro-N,N'-dioctylhexanediamide
SMILESCCCCCCCCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NCCCCCCCC
InChIInChI=1S/C22H36F8N2O2/c1-3-5-7-9-11-13-15-31-17(33)19(23,24)21(27,28)22(29,30)20(25,26)18(34)32-16-14-12-10-8-6-4-2/h3-16H2,1-2H3,(H,31,33)(H,32,34)
InChIKeyVBHJPANDWZVBLF-UHFFFAOYSA-N
MW512.53 g/mol
LogP6.48
Rot. Bonds19

About 2,2,3,3,4,4,5,5-octafluoro-N,N'-dioctylhexanediamide

2,2,3,3,4,4,5,5-octafluoro-N,N'-dioctylhexanediamide (PubChem CID 4134116) has the molecular formula C22H36F8N2O2 and a molecular weight of 512.53 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5-octafluoro-N,N'-dioctylhexanediamide.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5-octafluoro-N,N'-dioctylhexanediamide
PubChem CID4134116
Molecular FormulaC22H36F8N2O2
Molecular Weight512.53 g/mol
Exact Mass512.26
IUPAC Name2,2,3,3,4,4,5,5-octafluoro-N,N'-dioctylhexanediamide
SMILESCCCCCCCCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NCCCCCCCC
InChIInChI=1S/C22H36F8N2O2/c1-3-5-7-9-11-13-15-31-17(33)19(23,24)21(27,28)22(29,30)20(25,26)18(34)32-16-14-12-10-8-6-4-2/h3-16H2,1-2H3,(H,31,33)(H,32,34)
InChIKeyVBHJPANDWZVBLF-UHFFFAOYSA-N
XLogP6.48
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.53
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,2,3,3,4,4,5,5-octafluoro-N,N'-dioctylhexanediamide with MolForge

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Related Compounds

2,2,3,3,4,4,5,5,6,6-decafluoro-N,N'-diheptylheptanediamide
CID 5227382
N-dodecyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanamide
CID 4072472
9-chloro-N-dodecyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide
CID 3616620
11-chloro-N-decyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecanamide
CID 4106217
9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-undecylnonanamide
CID 3948802
9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-hexylnonanamide
CID 3090456
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-pentylnonanamide
CID 4165117
2,2,2-trifluoro-N-icosylacetamide
CID 91692791
N-dodecyl-2-(18F)fluoro-2,2-difluoroacetamide
CID 177484696
2,2,3,3,4,4,5,5,6,6,6-undecafluoro-N-[6-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoylamino)hexyl]hexanamide
CID 177421303
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-[7-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)heptyl]nonanamide
CID 3089716
2,2,3,3,4,4-hexafluoro-N-octadecylbutanamide
CID 4674729

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5-octafluoro-N,N'-dioctylhexanediamide?
The IUPAC name of 2,2,3,3,4,4,5,5-octafluoro-N,N'-dioctylhexanediamide (CID 4134116) is 2,2,3,3,4,4,5,5-octafluoro-N,N'-dioctylhexanediamide.
What is the SMILES notation for 2,2,3,3,4,4,5,5-octafluoro-N,N'-dioctylhexanediamide?
The canonical SMILES for 2,2,3,3,4,4,5,5-octafluoro-N,N'-dioctylhexanediamide is CCCCCCCCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NCCCCCCCC.
What is the InChIKey of 2,2,3,3,4,4,5,5-octafluoro-N,N'-dioctylhexanediamide?
The InChIKey is VBHJPANDWZVBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36F8N2O2/c1-3-5-7-9-11-13-15-31-17(33)19(23,24)21(27,28)22(29,30)20(25,26)18(34)32-16-14-12-10-8-6-4-2/h3-16H2,1-2H3,(H,31,33)(H,32,34).
What are the key properties of 2,2,3,3,4,4,5,5-octafluoro-N,N'-dioctylhexanediamide?
2,2,3,3,4,4,5,5-octafluoro-N,N'-dioctylhexanediamide has a molecular weight of 512.53 g/mol, XLogP of 6.48, 19 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5-octafluoro-N,N'-dioctylhexanediamide is sourced from PubChem (CID 4134116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).