2-hydroxyethyl-dimethyl-(5,5,5-trifluoro-4-oxopentyl)azanium

C9H17F3NO2+ — CID 19005114

IUPAC2-hydroxyethyl-dimethyl-(5,5,5-trifluoro-4-oxopentyl)azanium
SMILESC[N+](C)(CCO)CCCC(=O)C(F)(F)F
InChIInChI=1S/C9H17F3NO2/c1-13(2,6-7-14)5-3-4-8(15)9(10,11)12/h14H,3-7H2,1-2H3/q+1
InChIKeyFSJBWECEKHKZRW-UHFFFAOYSA-N
MW228.23 g/mol
LogP0.97
Rot. Bonds6

About 2-hydroxyethyl-dimethyl-(5,5,5-trifluoro-4-oxopentyl)azanium

2-hydroxyethyl-dimethyl-(5,5,5-trifluoro-4-oxopentyl)azanium (PubChem CID 19005114) has the molecular formula C9H17F3NO2+ and a molecular weight of 228.23 g/mol. Its IUPAC name is 2-hydroxyethyl-dimethyl-(5,5,5-trifluoro-4-oxopentyl)azanium.

Molecular Properties

Compound Name2-hydroxyethyl-dimethyl-(5,5,5-trifluoro-4-oxopentyl)azanium
PubChem CID19005114
Molecular FormulaC9H17F3NO2+
Molecular Weight228.23 g/mol
Exact Mass228.12
IUPAC Name2-hydroxyethyl-dimethyl-(5,5,5-trifluoro-4-oxopentyl)azanium
SMILESC[N+](C)(CCO)CCCC(=O)C(F)(F)F
InChIInChI=1S/C9H17F3NO2/c1-13(2,6-7-14)5-3-4-8(15)9(10,11)12/h14H,3-7H2,1-2H3/q+1
InChIKeyFSJBWECEKHKZRW-UHFFFAOYSA-N
XLogP0.97
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.23
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-hydroxyethyl-dimethyl-(5,5,5-trifluoro-4-oxopentyl)azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl-dimethyl-(5,5,5-trifluoro-4-oxopentyl)azanium?
The IUPAC name of 2-hydroxyethyl-dimethyl-(5,5,5-trifluoro-4-oxopentyl)azanium (CID 19005114) is 2-hydroxyethyl-dimethyl-(5,5,5-trifluoro-4-oxopentyl)azanium.
What is the SMILES notation for 2-hydroxyethyl-dimethyl-(5,5,5-trifluoro-4-oxopentyl)azanium?
The canonical SMILES for 2-hydroxyethyl-dimethyl-(5,5,5-trifluoro-4-oxopentyl)azanium is C[N+](C)(CCO)CCCC(=O)C(F)(F)F.
What is the InChIKey of 2-hydroxyethyl-dimethyl-(5,5,5-trifluoro-4-oxopentyl)azanium?
The InChIKey is FSJBWECEKHKZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3NO2/c1-13(2,6-7-14)5-3-4-8(15)9(10,11)12/h14H,3-7H2,1-2H3/q+1.
What are the key properties of 2-hydroxyethyl-dimethyl-(5,5,5-trifluoro-4-oxopentyl)azanium?
2-hydroxyethyl-dimethyl-(5,5,5-trifluoro-4-oxopentyl)azanium has a molecular weight of 228.23 g/mol, XLogP of 0.97, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl-dimethyl-(5,5,5-trifluoro-4-oxopentyl)azanium is sourced from PubChem (CID 19005114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).