butyl-(2-hydroxyethyl)-dimethylazanium;2,2,2-trifluoroacetate

C10H20F3NO3 — CID 118062826

IUPACbutyl-(2-hydroxyethyl)-dimethylazanium;2,2,2-trifluoroacetate
SMILESCCCC[N+](C)(C)CCO.O=C([O-])C(F)(F)F
InChIInChI=1S/C8H20NO.C2HF3O2/c1-4-5-6-9(2,3)7-8-10;3-2(4,5)1(6)7/h10H,4-8H2,1-3H3;(H,6,7)/q+1;/p-1
InChIKeyZTLQVZNMMDBDNB-UHFFFAOYSA-M
MW259.27 g/mol
LogP0.15
Rot. Bonds5

About butyl-(2-hydroxyethyl)-dimethylazanium;2,2,2-trifluoroacetate

butyl-(2-hydroxyethyl)-dimethylazanium;2,2,2-trifluoroacetate (PubChem CID 118062826) has the molecular formula C10H20F3NO3 and a molecular weight of 259.27 g/mol. Its IUPAC name is butyl-(2-hydroxyethyl)-dimethylazanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Namebutyl-(2-hydroxyethyl)-dimethylazanium;2,2,2-trifluoroacetate
PubChem CID118062826
Molecular FormulaC10H20F3NO3
Molecular Weight259.27 g/mol
Exact Mass259.14
IUPAC Namebutyl-(2-hydroxyethyl)-dimethylazanium;2,2,2-trifluoroacetate
SMILESCCCC[N+](C)(C)CCO.O=C([O-])C(F)(F)F
InChIInChI=1S/C8H20NO.C2HF3O2/c1-4-5-6-9(2,3)7-8-10;3-2(4,5)1(6)7/h10H,4-8H2,1-3H3;(H,6,7)/q+1;/p-1
InChIKeyZTLQVZNMMDBDNB-UHFFFAOYSA-M
XLogP0.15
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Choline trifluoroacetate
CID 87574015
2-(Dimethylamino)ethanol;2,2,2-trifluoroacetic acid
CID 11687094
N,N-dimethylbutan-1-amine;2,2,2-trifluoroacetic acid
CID 22623627
Bis(2-hydroxyethyl)-dimethylazanium;2,2,2-trifluoroacetate
CID 57483586
2-(Dibutylamino)ethyl 2,2,2-trifluoroacetate
CID 59204033
N,N-dipropylpropan-1-amine;2,2,2-trifluoroacetic acid
CID 85804201
N,N-dibutylbutan-1-amine;2,2,2-trifluoroacetic acid
CID 85804204
Bis(1-hydroxyethyl)-dimethylazanium;2,2,2-trifluoroacetate
CID 87466646
N,N-diethylethanamine;ethanol;2,2,2-trifluoroacetic acid
CID 88006697
Butyl-(1-hydroxyethyl)-dimethylazanium;2,2,2-trifluoroacetate
CID 118062827
2,2,2-Trifluoroacetate;tris(2-hydroxyethyl)-methylazanium
CID 140574404
2-Hydroxyethyl-(methoxymethyl)-dimethylazanium;2,2,2-trifluoroacetate
CID 146629534

Frequently Asked Questions

What is the IUPAC name of butyl-(2-hydroxyethyl)-dimethylazanium;2,2,2-trifluoroacetate?
The IUPAC name of butyl-(2-hydroxyethyl)-dimethylazanium;2,2,2-trifluoroacetate (CID 118062826) is butyl-(2-hydroxyethyl)-dimethylazanium;2,2,2-trifluoroacetate.
What is the SMILES notation for butyl-(2-hydroxyethyl)-dimethylazanium;2,2,2-trifluoroacetate?
The canonical SMILES for butyl-(2-hydroxyethyl)-dimethylazanium;2,2,2-trifluoroacetate is CCCC[N+](C)(C)CCO.O=C([O-])C(F)(F)F.
What is the InChIKey of butyl-(2-hydroxyethyl)-dimethylazanium;2,2,2-trifluoroacetate?
The InChIKey is ZTLQVZNMMDBDNB-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H20NO.C2HF3O2/c1-4-5-6-9(2,3)7-8-10;3-2(4,5)1(6)7/h10H,4-8H2,1-3H3;(H,6,7)/q+1;/p-1.
What are the key properties of butyl-(2-hydroxyethyl)-dimethylazanium;2,2,2-trifluoroacetate?
butyl-(2-hydroxyethyl)-dimethylazanium;2,2,2-trifluoroacetate has a molecular weight of 259.27 g/mol, XLogP of 0.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-(2-hydroxyethyl)-dimethylazanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 118062826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).