2,2,2-trifluoroacetate;tris(2-hydroxyethyl)-methylazanium

C9H18F3NO5 — CID 140574404

IUPAC2,2,2-trifluoroacetate;tris(2-hydroxyethyl)-methylazanium
SMILESC[N+](CCO)(CCO)CCO.O=C([O-])C(F)(F)F
InChIInChI=1S/C7H18NO3.C2HF3O2/c1-8(2-5-9,3-6-10)4-7-11;3-2(4,5)1(6)7/h9-11H,2-7H2,1H3;(H,6,7)/q+1;/p-1
InChIKeyWBCNPDBOMVZXOU-UHFFFAOYSA-M
MW277.24 g/mol
LogP-2.29
Rot. Bonds6

About 2,2,2-trifluoroacetate;tris(2-hydroxyethyl)-methylazanium

2,2,2-trifluoroacetate;tris(2-hydroxyethyl)-methylazanium (PubChem CID 140574404) has the molecular formula C9H18F3NO5 and a molecular weight of 277.24 g/mol. Its IUPAC name is 2,2,2-trifluoroacetate;tris(2-hydroxyethyl)-methylazanium.

Molecular Properties

Compound Name2,2,2-trifluoroacetate;tris(2-hydroxyethyl)-methylazanium
PubChem CID140574404
Molecular FormulaC9H18F3NO5
Molecular Weight277.24 g/mol
Exact Mass277.11
IUPAC Name2,2,2-trifluoroacetate;tris(2-hydroxyethyl)-methylazanium
SMILESC[N+](CCO)(CCO)CCO.O=C([O-])C(F)(F)F
InChIInChI=1S/C7H18NO3.C2HF3O2/c1-8(2-5-9,3-6-10)4-7-11;3-2(4,5)1(6)7/h9-11H,2-7H2,1H3;(H,6,7)/q+1;/p-1
InChIKeyWBCNPDBOMVZXOU-UHFFFAOYSA-M
XLogP-2.29
TPSA100.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.24
LogP ≤ 5-2.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Triethylamine; trifluoroacetic acid
CID 12210277
Triethanolamine acetate
CID 159752
2,2'-(Methylimino)bis-ethanol acetate (1:1)
CID 158131738
Diethyl(2-hydroxyethyl)ammonium acetate
CID 44148574
Choline trifluoroacetate
CID 87574015
[(2-Hydroxyethyl)azanediyl]bis(ethane-2,1-diyl) bis(2,2,2-trifluoroacetate)
CID 91717610
2-(Dimethylamino)ethanol;2,2,2-trifluoroacetic acid
CID 11687094
CID 21863882
CID 21863882
2,2,2-Trifluoroacetate;tris(2-hydroxyethyl)azanium
CID 21903032
Bis(2-hydroxyethyl)-dimethylazanium;2,2,2-trifluoroacetate
CID 57483586
Diethylamino-acetic acid trifluoroacetate
CID 86640294
Bis(1-hydroxyethyl)-dimethylazanium;2,2,2-trifluoroacetate
CID 87466646

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroacetate;tris(2-hydroxyethyl)-methylazanium?
The IUPAC name of 2,2,2-trifluoroacetate;tris(2-hydroxyethyl)-methylazanium (CID 140574404) is 2,2,2-trifluoroacetate;tris(2-hydroxyethyl)-methylazanium.
What is the SMILES notation for 2,2,2-trifluoroacetate;tris(2-hydroxyethyl)-methylazanium?
The canonical SMILES for 2,2,2-trifluoroacetate;tris(2-hydroxyethyl)-methylazanium is C[N+](CCO)(CCO)CCO.O=C([O-])C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroacetate;tris(2-hydroxyethyl)-methylazanium?
The InChIKey is WBCNPDBOMVZXOU-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H18NO3.C2HF3O2/c1-8(2-5-9,3-6-10)4-7-11;3-2(4,5)1(6)7/h9-11H,2-7H2,1H3;(H,6,7)/q+1;/p-1.
What are the key properties of 2,2,2-trifluoroacetate;tris(2-hydroxyethyl)-methylazanium?
2,2,2-trifluoroacetate;tris(2-hydroxyethyl)-methylazanium has a molecular weight of 277.24 g/mol, XLogP of -2.29, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroacetate;tris(2-hydroxyethyl)-methylazanium is sourced from PubChem (CID 140574404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).