2-fluoroethyl-(fluoromethyl)-dimethylazanium

C5H12F2N+ — CID 138503652

IUPAC2-fluoroethyl-(fluoromethyl)-dimethylazanium
SMILESC[N+](C)(CF)CCF
InChIInChI=1S/C5H12F2N/c1-8(2,5-7)4-3-6/h3-5H2,1-2H3/q+1
InChIKeyYOGYDOVCYPFAGS-UHFFFAOYSA-N
MW124.15 g/mol
LogP0.96
Rot. Bonds3

About 2-fluoroethyl-(fluoromethyl)-dimethylazanium

2-fluoroethyl-(fluoromethyl)-dimethylazanium (PubChem CID 138503652) has the molecular formula C5H12F2N+ and a molecular weight of 124.15 g/mol. Its IUPAC name is 2-fluoroethyl-(fluoromethyl)-dimethylazanium.

Molecular Properties

Compound Name2-fluoroethyl-(fluoromethyl)-dimethylazanium
PubChem CID138503652
Molecular FormulaC5H12F2N+
Molecular Weight124.15 g/mol
Exact Mass124.09
IUPAC Name2-fluoroethyl-(fluoromethyl)-dimethylazanium
SMILESC[N+](C)(CF)CCF
InChIInChI=1S/C5H12F2N/c1-8(2,5-7)4-3-6/h3-5H2,1-2H3/q+1
InChIKeyYOGYDOVCYPFAGS-UHFFFAOYSA-N
XLogP0.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.15
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoroethyl-(fluoromethyl)-dimethylazanium?
The IUPAC name of 2-fluoroethyl-(fluoromethyl)-dimethylazanium (CID 138503652) is 2-fluoroethyl-(fluoromethyl)-dimethylazanium.
What is the SMILES notation for 2-fluoroethyl-(fluoromethyl)-dimethylazanium?
The canonical SMILES for 2-fluoroethyl-(fluoromethyl)-dimethylazanium is C[N+](C)(CF)CCF.
What is the InChIKey of 2-fluoroethyl-(fluoromethyl)-dimethylazanium?
The InChIKey is YOGYDOVCYPFAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12F2N/c1-8(2,5-7)4-3-6/h3-5H2,1-2H3/q+1.
What are the key properties of 2-fluoroethyl-(fluoromethyl)-dimethylazanium?
2-fluoroethyl-(fluoromethyl)-dimethylazanium has a molecular weight of 124.15 g/mol, XLogP of 0.96, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoroethyl-(fluoromethyl)-dimethylazanium is sourced from PubChem (CID 138503652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).