3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propyl-hydroxy-dimethylazanium

C9H14F7N2O2+ — CID 163324496

IUPAC3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propyl-hydroxy-dimethylazanium
SMILESC[N+](C)(O)CCCNC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H13F7N2O2/c1-18(2,20)5-3-4-17-6(19)7(10,11)8(12,13)9(14,15)16/h20H,3-5H2,1-2H3/p+1
InChIKeySEOLKQFIWTZCMP-UHFFFAOYSA-O
MW315.21 g/mol
LogP1.79
Rot. Bonds6

About 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propyl-hydroxy-dimethylazanium

3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propyl-hydroxy-dimethylazanium (PubChem CID 163324496) has the molecular formula C9H14F7N2O2+ and a molecular weight of 315.21 g/mol. Its IUPAC name is 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propyl-hydroxy-dimethylazanium.

Molecular Properties

Compound Name3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propyl-hydroxy-dimethylazanium
PubChem CID163324496
Molecular FormulaC9H14F7N2O2+
Molecular Weight315.21 g/mol
Exact Mass315.09
IUPAC Name3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propyl-hydroxy-dimethylazanium
SMILESC[N+](C)(O)CCCNC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H13F7N2O2/c1-18(2,20)5-3-4-17-6(19)7(10,11)8(12,13)9(14,15)16/h20H,3-5H2,1-2H3/p+1
InChIKeySEOLKQFIWTZCMP-UHFFFAOYSA-O
XLogP1.79
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)propyl-trimethylazanium iodide
CID 165364287
2,2,3,3,4,4,4-heptafluoro-N-[7-(2,2,3,3,4,4,4-heptafluorobutanoylamino)heptyl]butanamide
CID 3089717
carboxymethyl-dimethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoylamino)propyl]azanium
CID 14496536
2,2,3,3,4,4,4-heptafluoro-N-propylbutanamide
CID 614782
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)propyl]octanamide
CID 3746335
2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)ethyl-hexadecyl-dimethylazanium
CID 101065701
N,N-dimethyl-3-[[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentoxy)propanoyl]amino]propan-1-amine oxide
CID 165364255
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
2,2,3,3,4,4,5,5,6,6,6-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-pentylnonanamide
CID 4165117
2,2,3,3,4,4,4-heptafluoro-N-(2-sulfanylethyl)butanamide
CID 141040255
N-dodecyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanamide
CID 4072472

Frequently Asked Questions

What is the IUPAC name of 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propyl-hydroxy-dimethylazanium?
The IUPAC name of 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propyl-hydroxy-dimethylazanium (CID 163324496) is 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propyl-hydroxy-dimethylazanium.
What is the SMILES notation for 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propyl-hydroxy-dimethylazanium?
The canonical SMILES for 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propyl-hydroxy-dimethylazanium is C[N+](C)(O)CCCNC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propyl-hydroxy-dimethylazanium?
The InChIKey is SEOLKQFIWTZCMP-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H13F7N2O2/c1-18(2,20)5-3-4-17-6(19)7(10,11)8(12,13)9(14,15)16/h20H,3-5H2,1-2H3/p+1.
What are the key properties of 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propyl-hydroxy-dimethylazanium?
3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propyl-hydroxy-dimethylazanium has a molecular weight of 315.21 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propyl-hydroxy-dimethylazanium is sourced from PubChem (CID 163324496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).