benzyl(triethyl)azanium;2,2,2-trifluoroacetate

C15H22F3NO2 — CID 22399837

IUPACbenzyl(triethyl)azanium;2,2,2-trifluoroacetate
SMILESCC[N+](CC)(CC)Cc1ccccc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C13H22N.C2HF3O2/c1-4-14(5-2,6-3)12-13-10-8-7-9-11-13;3-2(4,5)1(6)7/h7-11H,4-6,12H2,1-3H3;(H,6,7)/q+1;/p-1
InChIKeyPARJTQLCRDGFCD-UHFFFAOYSA-M
MW305.34 g/mol
LogP2.36
Rot. Bonds5

About benzyl(triethyl)azanium;2,2,2-trifluoroacetate

benzyl(triethyl)azanium;2,2,2-trifluoroacetate (PubChem CID 22399837) has the molecular formula C15H22F3NO2 and a molecular weight of 305.34 g/mol. Its IUPAC name is benzyl(triethyl)azanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Namebenzyl(triethyl)azanium;2,2,2-trifluoroacetate
PubChem CID22399837
Molecular FormulaC15H22F3NO2
Molecular Weight305.34 g/mol
Exact Mass305.16
IUPAC Namebenzyl(triethyl)azanium;2,2,2-trifluoroacetate
SMILESCC[N+](CC)(CC)Cc1ccccc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C13H22N.C2HF3O2/c1-4-14(5-2,6-3)12-13-10-8-7-9-11-13;3-2(4,5)1(6)7/h7-11H,4-6,12H2,1-3H3;(H,6,7)/q+1;/p-1
InChIKeyPARJTQLCRDGFCD-UHFFFAOYSA-M
XLogP2.36
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 benzyl(triethyl)azanium;2,2,2-trifluoroacetate?
The IUPAC name of benzyl(triethyl)azanium;2,2,2-trifluoroacetate (CID 22399837) is benzyl(triethyl)azanium;2,2,2-trifluoroacetate.
What is the SMILES notation for benzyl(triethyl)azanium;2,2,2-trifluoroacetate?
The canonical SMILES for benzyl(triethyl)azanium;2,2,2-trifluoroacetate is CC[N+](CC)(CC)Cc1ccccc1.O=C([O-])C(F)(F)F.
What is the InChIKey of benzyl(triethyl)azanium;2,2,2-trifluoroacetate?
The InChIKey is PARJTQLCRDGFCD-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H22N.C2HF3O2/c1-4-14(5-2,6-3)12-13-10-8-7-9-11-13;3-2(4,5)1(6)7/h7-11H,4-6,12H2,1-3H3;(H,6,7)/q+1;/p-1.
What are the key properties of benzyl(triethyl)azanium;2,2,2-trifluoroacetate?
benzyl(triethyl)azanium;2,2,2-trifluoroacetate has a molecular weight of 305.34 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl(triethyl)azanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 22399837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).