3-[[5,5,7,8,8,8-hexafluoro-3,7-bis(trifluoromethyl)octyl]amino]propyl-hydroxy-dimethylazanium

C15H23F12N2O+ — CID 89380907

IUPAC3-[[5,5,7,8,8,8-hexafluoro-3,7-bis(trifluoromethyl)octyl]amino]propyl-hydroxy-dimethylazanium
SMILESC[N+](C)(O)CCCNCCC(CC(F)(F)CC(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H23F12N2O/c1-29(2,30)7-3-5-28-6-4-10(13(19,20)21)8-11(16,17)9-12(18,14(22,23)24)15(25,26)27/h10,28,30H,3-9H2,1-2H3/q+1
InChIKeyHDDFOTHOYRWWQL-UHFFFAOYSA-N
MW475.34 g/mol
LogP5.25
Rot. Bonds11

About 3-[[5,5,7,8,8,8-hexafluoro-3,7-bis(trifluoromethyl)octyl]amino]propyl-hydroxy-dimethylazanium

3-[[5,5,7,8,8,8-hexafluoro-3,7-bis(trifluoromethyl)octyl]amino]propyl-hydroxy-dimethylazanium (PubChem CID 89380907) has the molecular formula C15H23F12N2O+ and a molecular weight of 475.34 g/mol. Its IUPAC name is 3-[[5,5,7,8,8,8-hexafluoro-3,7-bis(trifluoromethyl)octyl]amino]propyl-hydroxy-dimethylazanium.

Molecular Properties

Compound Name3-[[5,5,7,8,8,8-hexafluoro-3,7-bis(trifluoromethyl)octyl]amino]propyl-hydroxy-dimethylazanium
PubChem CID89380907
Molecular FormulaC15H23F12N2O+
Molecular Weight475.34 g/mol
Exact Mass475.16
IUPAC Name3-[[5,5,7,8,8,8-hexafluoro-3,7-bis(trifluoromethyl)octyl]amino]propyl-hydroxy-dimethylazanium
SMILESC[N+](C)(O)CCCNCCC(CC(F)(F)CC(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H23F12N2O/c1-29(2,30)7-3-5-28-6-4-10(13(19,20)21)8-11(16,17)9-12(18,14(22,23)24)15(25,26)27/h10,28,30H,3-9H2,1-2H3/q+1
InChIKeyHDDFOTHOYRWWQL-UHFFFAOYSA-N
XLogP5.25
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.34
LogP ≤ 55.25
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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[5,5,7,8,8,8-hexafluoro-3,7-bis(trifluoromethyl)octyl]amino]propyl-hydroxy-dimethylazanium?
The IUPAC name of 3-[[5,5,7,8,8,8-hexafluoro-3,7-bis(trifluoromethyl)octyl]amino]propyl-hydroxy-dimethylazanium (CID 89380907) is 3-[[5,5,7,8,8,8-hexafluoro-3,7-bis(trifluoromethyl)octyl]amino]propyl-hydroxy-dimethylazanium.
What is the SMILES notation for 3-[[5,5,7,8,8,8-hexafluoro-3,7-bis(trifluoromethyl)octyl]amino]propyl-hydroxy-dimethylazanium?
The canonical SMILES for 3-[[5,5,7,8,8,8-hexafluoro-3,7-bis(trifluoromethyl)octyl]amino]propyl-hydroxy-dimethylazanium is C[N+](C)(O)CCCNCCC(CC(F)(F)CC(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3-[[5,5,7,8,8,8-hexafluoro-3,7-bis(trifluoromethyl)octyl]amino]propyl-hydroxy-dimethylazanium?
The InChIKey is HDDFOTHOYRWWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F12N2O/c1-29(2,30)7-3-5-28-6-4-10(13(19,20)21)8-11(16,17)9-12(18,14(22,23)24)15(25,26)27/h10,28,30H,3-9H2,1-2H3/q+1.
What are the key properties of 3-[[5,5,7,8,8,8-hexafluoro-3,7-bis(trifluoromethyl)octyl]amino]propyl-hydroxy-dimethylazanium?
3-[[5,5,7,8,8,8-hexafluoro-3,7-bis(trifluoromethyl)octyl]amino]propyl-hydroxy-dimethylazanium has a molecular weight of 475.34 g/mol, XLogP of 5.25, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5,5,7,8,8,8-hexafluoro-3,7-bis(trifluoromethyl)octyl]amino]propyl-hydroxy-dimethylazanium is sourced from PubChem (CID 89380907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).