2,2,3,3,4,4,5,5,6,6-decafluoro-N,N'-di(heptan-2-yl)heptanediamide

C21H32F10N2O2 — CID 3633560

IUPAC2,2,3,3,4,4,5,5,6,6-decafluoro-N,N'-di(heptan-2-yl)heptanediamide
SMILESCCCCCC(C)NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NC(C)CCCCC
InChIInChI=1S/C21H32F10N2O2/c1-5-7-9-11-13(3)32-15(34)17(22,23)19(26,27)21(30,31)20(28,29)18(24,25)16(35)33-14(4)12-10-8-6-2/h13-14H,5-12H2,1-4H3,(H,32,34)(H,33,35)
InChIKeyJDJSGEMCVHFXIK-UHFFFAOYSA-N
MW534.48 g/mol
LogP6.33
Rot. Bonds16

About 2,2,3,3,4,4,5,5,6,6-decafluoro-N,N'-di(heptan-2-yl)heptanediamide

2,2,3,3,4,4,5,5,6,6-decafluoro-N,N'-di(heptan-2-yl)heptanediamide (PubChem CID 3633560) has the molecular formula C21H32F10N2O2 and a molecular weight of 534.48 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6-decafluoro-N,N'-di(heptan-2-yl)heptanediamide.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6-decafluoro-N,N'-di(heptan-2-yl)heptanediamide
PubChem CID3633560
Molecular FormulaC21H32F10N2O2
Molecular Weight534.48 g/mol
Exact Mass534.23
IUPAC Name2,2,3,3,4,4,5,5,6,6-decafluoro-N,N'-di(heptan-2-yl)heptanediamide
SMILESCCCCCC(C)NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NC(C)CCCCC
InChIInChI=1S/C21H32F10N2O2/c1-5-7-9-11-13(3)32-15(34)17(22,23)19(26,27)21(30,31)20(28,29)18(24,25)16(35)33-14(4)12-10-8-6-2/h13-14H,5-12H2,1-4H3,(H,32,34)(H,33,35)
InChIKeyJDJSGEMCVHFXIK-UHFFFAOYSA-N
XLogP6.33
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.48
LogP ≤ 56.33
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'}

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Related Compounds

2,2,3,3-tetrafluoro-N-octan-2-ylpropanamide
CID 103732426
2-amino-N-heptan-2-yl-2-methylpropanamide
CID 61264408
hexadecyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)propanoate
CID 91745353
(Z)-N,N'-di(heptan-2-yl)but-2-enediamide
CID 87996571
2,2,3,3,4,4,5,5,6,6-decafluoro-N,N'-diheptylheptanediamide
CID 5227382
sodium 2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)hexanoate
CID 146077694
2,2,3,3,4,4,5,5-octafluoro-N,N'-di(propan-2-yl)hexanediamide
CID 3089678
N-dodecan-2-ylpropanamide
CID 174988669
2,2,3,3,4,4,5,5-octafluoro-N,N'-dioctylhexanediamide
CID 4134116
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-pentylnonanamide
CID 4165117
2-[[7-(1-carboxyethylamino)-2,2,3,3,4,4,5,5,6,6-decafluoro-7-oxoheptanoyl]amino]propanoic acid
CID 3926618
N,N'-di(heptan-2-yl)-2,3-dihydroxybutanediamide
CID 21340416

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5,6,6-decafluoro-N,N'-di(heptan-2-yl)heptanediamide?
The IUPAC name of 2,2,3,3,4,4,5,5,6,6-decafluoro-N,N'-di(heptan-2-yl)heptanediamide (CID 3633560) is 2,2,3,3,4,4,5,5,6,6-decafluoro-N,N'-di(heptan-2-yl)heptanediamide.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6-decafluoro-N,N'-di(heptan-2-yl)heptanediamide?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6-decafluoro-N,N'-di(heptan-2-yl)heptanediamide is CCCCCC(C)NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NC(C)CCCCC.
What is the InChIKey of 2,2,3,3,4,4,5,5,6,6-decafluoro-N,N'-di(heptan-2-yl)heptanediamide?
The InChIKey is JDJSGEMCVHFXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32F10N2O2/c1-5-7-9-11-13(3)32-15(34)17(22,23)19(26,27)21(30,31)20(28,29)18(24,25)16(35)33-14(4)12-10-8-6-2/h13-14H,5-12H2,1-4H3,(H,32,34)(H,33,35).
What are the key properties of 2,2,3,3,4,4,5,5,6,6-decafluoro-N,N'-di(heptan-2-yl)heptanediamide?
2,2,3,3,4,4,5,5,6,6-decafluoro-N,N'-di(heptan-2-yl)heptanediamide has a molecular weight of 534.48 g/mol, XLogP of 6.33, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,6,6-decafluoro-N,N'-di(heptan-2-yl)heptanediamide is sourced from PubChem (CID 3633560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).