2,2,3,3,4,4,5,5-octafluoro-N,N'-bis(4-phenylbutyl)hexanediamide

C26H28F8N2O2 — CID 3286947

IUPAC2,2,3,3,4,4,5,5-octafluoro-N,N'-bis(4-phenylbutyl)hexanediamide
SMILESO=C(NCCCCc1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NCCCCc1ccccc1
InChIInChI=1S/C26H28F8N2O2/c27-23(28,21(37)35-17-9-7-15-19-11-3-1-4-12-19)25(31,32)26(33,34)24(29,30)22(38)36-18-10-8-16-20-13-5-2-6-14-20/h1-6,11-14H,7-10,15-18H2,(H,35,37)(H,36,38)
InChIKeyCRTJEOZORIUHHE-UHFFFAOYSA-N
MW552.51 g/mol
LogP5.81
Rot. Bonds15

About 2,2,3,3,4,4,5,5-octafluoro-N,N'-bis(4-phenylbutyl)hexanediamide

2,2,3,3,4,4,5,5-octafluoro-N,N'-bis(4-phenylbutyl)hexanediamide (PubChem CID 3286947) has the molecular formula C26H28F8N2O2 and a molecular weight of 552.51 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5-octafluoro-N,N'-bis(4-phenylbutyl)hexanediamide.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5-octafluoro-N,N'-bis(4-phenylbutyl)hexanediamide
PubChem CID3286947
Molecular FormulaC26H28F8N2O2
Molecular Weight552.51 g/mol
Exact Mass552.20
IUPAC Name2,2,3,3,4,4,5,5-octafluoro-N,N'-bis(4-phenylbutyl)hexanediamide
SMILESO=C(NCCCCc1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NCCCCc1ccccc1
InChIInChI=1S/C26H28F8N2O2/c27-23(28,21(37)35-17-9-7-15-19-11-3-1-4-12-19)25(31,32)26(33,34)24(29,30)22(38)36-18-10-8-16-20-13-5-2-6-14-20/h1-6,11-14H,7-10,15-18H2,(H,35,37)(H,36,38)
InChIKeyCRTJEOZORIUHHE-UHFFFAOYSA-N
XLogP5.81
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.51
LogP ≤ 55.81
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'-bis(4-phenylbutyl)hexanediamide with MolForge

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Related Compounds

2-amino-2-methyl-N-(5-phenylpentyl)propanamide
CID 119317062
3-(dimethylamino)-2,2-difluoro-N-(3-phenylpropyl)propanamide
CID 166390711
8-phenyloctylcarbamic acid
CID 90271205
2-amino-2-methyl-N-(5-phenylpentyl)propanamide;hydrochloride
CID 119317061
N-benzyl-2,2,3,3,4,4,5,5,5-nonafluoropentanamide
CID 4525398
8-(benzylamino)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-oxooctanoic acid
CID 159927010
3-amino-2,2,3-trimethyl-N-(3-phenylpropyl)butanamide
CID 65269650
3-phenylpropylurea;2,2,2-trifluoroacetic acid
CID 162337981
2-fluoro-N-(4-phenylbutyl)benzamide
CID 2057513
1-(2-hydroxyphenyl)-3-(4-phenylbutyl)urea
CID 108871644
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
2,2,3,3,4,4,4-heptafluoro-N-[7-(2,2,3,3,4,4,4-heptafluorobutanoylamino)heptyl]butanamide
CID 3089717

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5-octafluoro-N,N'-bis(4-phenylbutyl)hexanediamide?
The IUPAC name of 2,2,3,3,4,4,5,5-octafluoro-N,N'-bis(4-phenylbutyl)hexanediamide (CID 3286947) is 2,2,3,3,4,4,5,5-octafluoro-N,N'-bis(4-phenylbutyl)hexanediamide.
What is the SMILES notation for 2,2,3,3,4,4,5,5-octafluoro-N,N'-bis(4-phenylbutyl)hexanediamide?
The canonical SMILES for 2,2,3,3,4,4,5,5-octafluoro-N,N'-bis(4-phenylbutyl)hexanediamide is O=C(NCCCCc1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NCCCCc1ccccc1.
What is the InChIKey of 2,2,3,3,4,4,5,5-octafluoro-N,N'-bis(4-phenylbutyl)hexanediamide?
The InChIKey is CRTJEOZORIUHHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F8N2O2/c27-23(28,21(37)35-17-9-7-15-19-11-3-1-4-12-19)25(31,32)26(33,34)24(29,30)22(38)36-18-10-8-16-20-13-5-2-6-14-20/h1-6,11-14H,7-10,15-18H2,(H,35,37)(H,36,38).
What are the key properties of 2,2,3,3,4,4,5,5-octafluoro-N,N'-bis(4-phenylbutyl)hexanediamide?
2,2,3,3,4,4,5,5-octafluoro-N,N'-bis(4-phenylbutyl)hexanediamide has a molecular weight of 552.51 g/mol, XLogP of 5.81, 15 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'-bis(4-phenylbutyl)hexanediamide is sourced from PubChem (CID 3286947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).