ethyl 2,2,2-trifluoroacetate;2-hydroxyethyl(trimethyl)azanium;chloride

C9H19ClF3NO3 — CID 90374751

IUPACethyl 2,2,2-trifluoroacetate;2-hydroxyethyl(trimethyl)azanium;chloride
SMILESCCOC(=O)C(F)(F)F.C[N+](C)(C)CCO.[Cl-]
InChIInChI=1S/C5H14NO.C4H5F3O2.ClH/c1-6(2,3)4-5-7;1-2-9-3(8)4(5,6)7;/h7H,4-5H2,1-3H3;2H2,1H3;1H/q+1;;/p-1
InChIKeyJEXFHMOGERQWJM-UHFFFAOYSA-M
MW281.70 g/mol
LogP-2.20
Rot. Bonds3

About ethyl 2,2,2-trifluoroacetate;2-hydroxyethyl(trimethyl)azanium;chloride

ethyl 2,2,2-trifluoroacetate;2-hydroxyethyl(trimethyl)azanium;chloride (PubChem CID 90374751) has the molecular formula C9H19ClF3NO3 and a molecular weight of 281.70 g/mol. Its IUPAC name is ethyl 2,2,2-trifluoroacetate;2-hydroxyethyl(trimethyl)azanium;chloride.

Molecular Properties

Compound Nameethyl 2,2,2-trifluoroacetate;2-hydroxyethyl(trimethyl)azanium;chloride
PubChem CID90374751
Molecular FormulaC9H19ClF3NO3
Molecular Weight281.70 g/mol
Exact Mass281.10
IUPAC Nameethyl 2,2,2-trifluoroacetate;2-hydroxyethyl(trimethyl)azanium;chloride
SMILESCCOC(=O)C(F)(F)F.C[N+](C)(C)CCO.[Cl-]
InChIInChI=1S/C5H14NO.C4H5F3O2.ClH/c1-6(2,3)4-5-7;1-2-9-3(8)4(5,6)7;/h7H,4-5H2,1-3H3;2H2,1H3;1H/q+1;;/p-1
InChIKeyJEXFHMOGERQWJM-UHFFFAOYSA-M
XLogP-2.20
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.70
LogP ≤ 5-2.20
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2,2-trifluoroacetate;2-hydroxyethyl(trimethyl)azanium;chloride?
The IUPAC name of ethyl 2,2,2-trifluoroacetate;2-hydroxyethyl(trimethyl)azanium;chloride (CID 90374751) is ethyl 2,2,2-trifluoroacetate;2-hydroxyethyl(trimethyl)azanium;chloride.
What is the SMILES notation for ethyl 2,2,2-trifluoroacetate;2-hydroxyethyl(trimethyl)azanium;chloride?
The canonical SMILES for ethyl 2,2,2-trifluoroacetate;2-hydroxyethyl(trimethyl)azanium;chloride is CCOC(=O)C(F)(F)F.C[N+](C)(C)CCO.[Cl-].
What is the InChIKey of ethyl 2,2,2-trifluoroacetate;2-hydroxyethyl(trimethyl)azanium;chloride?
The InChIKey is JEXFHMOGERQWJM-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H14NO.C4H5F3O2.ClH/c1-6(2,3)4-5-7;1-2-9-3(8)4(5,6)7;/h7H,4-5H2,1-3H3;2H2,1H3;1H/q+1;;/p-1.
What are the key properties of ethyl 2,2,2-trifluoroacetate;2-hydroxyethyl(trimethyl)azanium;chloride?
ethyl 2,2,2-trifluoroacetate;2-hydroxyethyl(trimethyl)azanium;chloride has a molecular weight of 281.70 g/mol, XLogP of -2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2,2-trifluoroacetate;2-hydroxyethyl(trimethyl)azanium;chloride is sourced from PubChem (CID 90374751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).