3-[(4-chloro-2,2,3,3,4,4-hexafluorobutanoyl)amino]propyl-(2-hydroxyethyl)-dimethylazanium

C11H18ClF6N2O2+ — CID 3090435

IUPAC3-[(4-chloro-2,2,3,3,4,4-hexafluorobutanoyl)amino]propyl-(2-hydroxyethyl)-dimethylazanium
SMILESC[N+](C)(CCO)CCCNC(=O)C(F)(F)C(F)(F)C(F)(F)Cl
InChIInChI=1S/C11H17ClF6N2O2/c1-20(2,6-7-21)5-3-4-19-8(22)9(13,14)10(15,16)11(12,17)18/h21H,3-7H2,1-2H3/p+1
InChIKeyQQDJAWOKHSYZAP-UHFFFAOYSA-O
MW359.72 g/mol
LogP1.66
Rot. Bonds9

About 3-[(4-chloro-2,2,3,3,4,4-hexafluorobutanoyl)amino]propyl-(2-hydroxyethyl)-dimethylazanium

3-[(4-chloro-2,2,3,3,4,4-hexafluorobutanoyl)amino]propyl-(2-hydroxyethyl)-dimethylazanium (PubChem CID 3090435) has the molecular formula C11H18ClF6N2O2+ and a molecular weight of 359.72 g/mol. Its IUPAC name is 3-[(4-chloro-2,2,3,3,4,4-hexafluorobutanoyl)amino]propyl-(2-hydroxyethyl)-dimethylazanium.

Molecular Properties

Compound Name3-[(4-chloro-2,2,3,3,4,4-hexafluorobutanoyl)amino]propyl-(2-hydroxyethyl)-dimethylazanium
PubChem CID3090435
Molecular FormulaC11H18ClF6N2O2+
Molecular Weight359.72 g/mol
Exact Mass359.10
IUPAC Name3-[(4-chloro-2,2,3,3,4,4-hexafluorobutanoyl)amino]propyl-(2-hydroxyethyl)-dimethylazanium
SMILESC[N+](C)(CCO)CCCNC(=O)C(F)(F)C(F)(F)C(F)(F)Cl
InChIInChI=1S/C11H17ClF6N2O2/c1-20(2,6-7-21)5-3-4-19-8(22)9(13,14)10(15,16)11(12,17)18/h21H,3-7H2,1-2H3/p+1
InChIKeyQQDJAWOKHSYZAP-UHFFFAOYSA-O
XLogP1.66
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.72
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', '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-[(4-chloro-2,2,3,3,4,4-hexafluorobutanoyl)amino]propyl-(2-hydroxyethyl)-dimethylazanium?
The IUPAC name of 3-[(4-chloro-2,2,3,3,4,4-hexafluorobutanoyl)amino]propyl-(2-hydroxyethyl)-dimethylazanium (CID 3090435) is 3-[(4-chloro-2,2,3,3,4,4-hexafluorobutanoyl)amino]propyl-(2-hydroxyethyl)-dimethylazanium.
What is the SMILES notation for 3-[(4-chloro-2,2,3,3,4,4-hexafluorobutanoyl)amino]propyl-(2-hydroxyethyl)-dimethylazanium?
The canonical SMILES for 3-[(4-chloro-2,2,3,3,4,4-hexafluorobutanoyl)amino]propyl-(2-hydroxyethyl)-dimethylazanium is C[N+](C)(CCO)CCCNC(=O)C(F)(F)C(F)(F)C(F)(F)Cl.
What is the InChIKey of 3-[(4-chloro-2,2,3,3,4,4-hexafluorobutanoyl)amino]propyl-(2-hydroxyethyl)-dimethylazanium?
The InChIKey is QQDJAWOKHSYZAP-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H17ClF6N2O2/c1-20(2,6-7-21)5-3-4-19-8(22)9(13,14)10(15,16)11(12,17)18/h21H,3-7H2,1-2H3/p+1.
What are the key properties of 3-[(4-chloro-2,2,3,3,4,4-hexafluorobutanoyl)amino]propyl-(2-hydroxyethyl)-dimethylazanium?
3-[(4-chloro-2,2,3,3,4,4-hexafluorobutanoyl)amino]propyl-(2-hydroxyethyl)-dimethylazanium has a molecular weight of 359.72 g/mol, XLogP of 1.66, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-2,2,3,3,4,4-hexafluorobutanoyl)amino]propyl-(2-hydroxyethyl)-dimethylazanium is sourced from PubChem (CID 3090435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).