N,N'-bis[2-(cyclohexen-1-yl)ethyl]-2,2,3,3,4,4,5,5-octafluorohexanediamide

C22H28F8N2O2 — CID 4674934

IUPACN,N'-bis[2-(cyclohexen-1-yl)ethyl]-2,2,3,3,4,4,5,5-octafluorohexanediamide
SMILESO=C(NCCC1=CCCCC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NCCC1=CCCCC1
InChIInChI=1S/C22H28F8N2O2/c23-19(24,17(33)31-13-11-15-7-3-1-4-8-15)21(27,28)22(29,30)20(25,26)18(34)32-14-12-16-9-5-2-6-10-16/h7,9H,1-6,8,10-14H2,(H,31,33)(H,32,34)
InChIKeyQVYPZUPMELVGHD-UHFFFAOYSA-N
MW504.46 g/mol
LogP5.54
Rot. Bonds11

About N,N'-bis[2-(cyclohexen-1-yl)ethyl]-2,2,3,3,4,4,5,5-octafluorohexanediamide

N,N'-bis[2-(cyclohexen-1-yl)ethyl]-2,2,3,3,4,4,5,5-octafluorohexanediamide (PubChem CID 4674934) has the molecular formula C22H28F8N2O2 and a molecular weight of 504.46 g/mol. Its IUPAC name is N,N'-bis[2-(cyclohexen-1-yl)ethyl]-2,2,3,3,4,4,5,5-octafluorohexanediamide.

Molecular Properties

Compound NameN,N'-bis[2-(cyclohexen-1-yl)ethyl]-2,2,3,3,4,4,5,5-octafluorohexanediamide
PubChem CID4674934
Molecular FormulaC22H28F8N2O2
Molecular Weight504.46 g/mol
Exact Mass504.20
IUPAC NameN,N'-bis[2-(cyclohexen-1-yl)ethyl]-2,2,3,3,4,4,5,5-octafluorohexanediamide
SMILESO=C(NCCC1=CCCCC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NCCC1=CCCCC1
InChIInChI=1S/C22H28F8N2O2/c23-19(24,17(33)31-13-11-15-7-3-1-4-8-15)21(27,28)22(29,30)20(25,26)18(34)32-14-12-16-9-5-2-6-10-16/h7,9H,1-6,8,10-14H2,(H,31,33)(H,32,34)
InChIKeyQVYPZUPMELVGHD-UHFFFAOYSA-N
XLogP5.54
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.46
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis[2-(cyclohexen-1-yl)ethyl]-2,2,3,3,4,4,5,5-octafluorohexanediamide?
The IUPAC name of N,N'-bis[2-(cyclohexen-1-yl)ethyl]-2,2,3,3,4,4,5,5-octafluorohexanediamide (CID 4674934) is N,N'-bis[2-(cyclohexen-1-yl)ethyl]-2,2,3,3,4,4,5,5-octafluorohexanediamide.
What is the SMILES notation for N,N'-bis[2-(cyclohexen-1-yl)ethyl]-2,2,3,3,4,4,5,5-octafluorohexanediamide?
The canonical SMILES for N,N'-bis[2-(cyclohexen-1-yl)ethyl]-2,2,3,3,4,4,5,5-octafluorohexanediamide is O=C(NCCC1=CCCCC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NCCC1=CCCCC1.
What is the InChIKey of N,N'-bis[2-(cyclohexen-1-yl)ethyl]-2,2,3,3,4,4,5,5-octafluorohexanediamide?
The InChIKey is QVYPZUPMELVGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F8N2O2/c23-19(24,17(33)31-13-11-15-7-3-1-4-8-15)21(27,28)22(29,30)20(25,26)18(34)32-14-12-16-9-5-2-6-10-16/h7,9H,1-6,8,10-14H2,(H,31,33)(H,32,34).
What are the key properties of N,N'-bis[2-(cyclohexen-1-yl)ethyl]-2,2,3,3,4,4,5,5-octafluorohexanediamide?
N,N'-bis[2-(cyclohexen-1-yl)ethyl]-2,2,3,3,4,4,5,5-octafluorohexanediamide has a molecular weight of 504.46 g/mol, XLogP of 5.54, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[2-(cyclohexen-1-yl)ethyl]-2,2,3,3,4,4,5,5-octafluorohexanediamide is sourced from PubChem (CID 4674934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).