fluoromethyl-dimethyl-(2-propanoyloxyethyl)azanium

C8H17FNO2+ — CID 170721364

IUPACfluoromethyl-dimethyl-(2-propanoyloxyethyl)azanium
SMILESCCC(=O)OCC[N+](C)(C)CF
InChIInChI=1S/C8H17FNO2/c1-4-8(11)12-6-5-10(2,3)7-9/h4-7H2,1-3H3/q+1
InChIKeyWFMUQSWFDKAECH-UHFFFAOYSA-N
MW178.23 g/mol
LogP0.94
Rot. Bonds5

About fluoromethyl-dimethyl-(2-propanoyloxyethyl)azanium

fluoromethyl-dimethyl-(2-propanoyloxyethyl)azanium (PubChem CID 170721364) has the molecular formula C8H17FNO2+ and a molecular weight of 178.23 g/mol. Its IUPAC name is fluoromethyl-dimethyl-(2-propanoyloxyethyl)azanium.

Molecular Properties

Compound Namefluoromethyl-dimethyl-(2-propanoyloxyethyl)azanium
PubChem CID170721364
Molecular FormulaC8H17FNO2+
Molecular Weight178.23 g/mol
Exact Mass178.12
IUPAC Namefluoromethyl-dimethyl-(2-propanoyloxyethyl)azanium
SMILESCCC(=O)OCC[N+](C)(C)CF
InChIInChI=1S/C8H17FNO2/c1-4-8(11)12-6-5-10(2,3)7-9/h4-7H2,1-3H3/q+1
InChIKeyWFMUQSWFDKAECH-UHFFFAOYSA-N
XLogP0.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 fluoromethyl-dimethyl-(2-propanoyloxyethyl)azanium?
The IUPAC name of fluoromethyl-dimethyl-(2-propanoyloxyethyl)azanium (CID 170721364) is fluoromethyl-dimethyl-(2-propanoyloxyethyl)azanium.
What is the SMILES notation for fluoromethyl-dimethyl-(2-propanoyloxyethyl)azanium?
The canonical SMILES for fluoromethyl-dimethyl-(2-propanoyloxyethyl)azanium is CCC(=O)OCC[N+](C)(C)CF.
What is the InChIKey of fluoromethyl-dimethyl-(2-propanoyloxyethyl)azanium?
The InChIKey is WFMUQSWFDKAECH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17FNO2/c1-4-8(11)12-6-5-10(2,3)7-9/h4-7H2,1-3H3/q+1.
What are the key properties of fluoromethyl-dimethyl-(2-propanoyloxyethyl)azanium?
fluoromethyl-dimethyl-(2-propanoyloxyethyl)azanium has a molecular weight of 178.23 g/mol, XLogP of 0.94, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for fluoromethyl-dimethyl-(2-propanoyloxyethyl)azanium is sourced from PubChem (CID 170721364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).