butyl-(1-hydroxyethyl)-dimethylazanium;2,2,2-trifluoroacetate

C10H20F3NO3 — CID 118062827

IUPACbutyl-(1-hydroxyethyl)-dimethylazanium;2,2,2-trifluoroacetate
SMILESCCCC[N+](C)(C)C(C)O.O=C([O-])C(F)(F)F
InChIInChI=1S/C8H20NO.C2HF3O2/c1-5-6-7-9(3,4)8(2)10;3-2(4,5)1(6)7/h8,10H,5-7H2,1-4H3;(H,6,7)/q+1;/p-1
InChIKeyIVWQRLNMKIPJLX-UHFFFAOYSA-M
MW259.27 g/mol
LogP0.50
Rot. Bonds4

About butyl-(1-hydroxyethyl)-dimethylazanium;2,2,2-trifluoroacetate

butyl-(1-hydroxyethyl)-dimethylazanium;2,2,2-trifluoroacetate (PubChem CID 118062827) has the molecular formula C10H20F3NO3 and a molecular weight of 259.27 g/mol. Its IUPAC name is butyl-(1-hydroxyethyl)-dimethylazanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Namebutyl-(1-hydroxyethyl)-dimethylazanium;2,2,2-trifluoroacetate
PubChem CID118062827
Molecular FormulaC10H20F3NO3
Molecular Weight259.27 g/mol
Exact Mass259.14
IUPAC Namebutyl-(1-hydroxyethyl)-dimethylazanium;2,2,2-trifluoroacetate
SMILESCCCC[N+](C)(C)C(C)O.O=C([O-])C(F)(F)F
InChIInChI=1S/C8H20NO.C2HF3O2/c1-5-6-7-9(3,4)8(2)10;3-2(4,5)1(6)7/h8,10H,5-7H2,1-4H3;(H,6,7)/q+1;/p-1
InChIKeyIVWQRLNMKIPJLX-UHFFFAOYSA-M
XLogP0.50
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl-(1-hydroxyethyl)-dimethylazanium;2,2,2-trifluoroacetate?
The IUPAC name of butyl-(1-hydroxyethyl)-dimethylazanium;2,2,2-trifluoroacetate (CID 118062827) is butyl-(1-hydroxyethyl)-dimethylazanium;2,2,2-trifluoroacetate.
What is the SMILES notation for butyl-(1-hydroxyethyl)-dimethylazanium;2,2,2-trifluoroacetate?
The canonical SMILES for butyl-(1-hydroxyethyl)-dimethylazanium;2,2,2-trifluoroacetate is CCCC[N+](C)(C)C(C)O.O=C([O-])C(F)(F)F.
What is the InChIKey of butyl-(1-hydroxyethyl)-dimethylazanium;2,2,2-trifluoroacetate?
The InChIKey is IVWQRLNMKIPJLX-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H20NO.C2HF3O2/c1-5-6-7-9(3,4)8(2)10;3-2(4,5)1(6)7/h8,10H,5-7H2,1-4H3;(H,6,7)/q+1;/p-1.
What are the key properties of butyl-(1-hydroxyethyl)-dimethylazanium;2,2,2-trifluoroacetate?
butyl-(1-hydroxyethyl)-dimethylazanium;2,2,2-trifluoroacetate has a molecular weight of 259.27 g/mol, XLogP of 0.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-(1-hydroxyethyl)-dimethylazanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 118062827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).