2-(1,1-difluoropropan-2-yloxy)ethyl-trimethylazanium

C8H18F2NO+ — CID 88879447

IUPAC2-(1,1-difluoropropan-2-yloxy)ethyl-trimethylazanium
SMILESCC(OCC[N+](C)(C)C)C(F)F
InChIInChI=1S/C8H18F2NO/c1-7(8(9)10)12-6-5-11(2,3)4/h7-8H,5-6H2,1-4H3/q+1
InChIKeyPXMQTSJOFQIXGO-UHFFFAOYSA-N
MW182.23 g/mol
LogP1.36
Rot. Bonds5

About 2-(1,1-difluoropropan-2-yloxy)ethyl-trimethylazanium

2-(1,1-difluoropropan-2-yloxy)ethyl-trimethylazanium (PubChem CID 88879447) has the molecular formula C8H18F2NO+ and a molecular weight of 182.23 g/mol. Its IUPAC name is 2-(1,1-difluoropropan-2-yloxy)ethyl-trimethylazanium.

Molecular Properties

Compound Name2-(1,1-difluoropropan-2-yloxy)ethyl-trimethylazanium
PubChem CID88879447
Molecular FormulaC8H18F2NO+
Molecular Weight182.23 g/mol
Exact Mass182.14
IUPAC Name2-(1,1-difluoropropan-2-yloxy)ethyl-trimethylazanium
SMILESCC(OCC[N+](C)(C)C)C(F)F
InChIInChI=1S/C8H18F2NO/c1-7(8(9)10)12-6-5-11(2,3)4/h7-8H,5-6H2,1-4H3/q+1
InChIKeyPXMQTSJOFQIXGO-UHFFFAOYSA-N
XLogP1.36
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.23
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 2-(1,1-difluoropropan-2-yloxy)ethyl-trimethylazanium?
The IUPAC name of 2-(1,1-difluoropropan-2-yloxy)ethyl-trimethylazanium (CID 88879447) is 2-(1,1-difluoropropan-2-yloxy)ethyl-trimethylazanium.
What is the SMILES notation for 2-(1,1-difluoropropan-2-yloxy)ethyl-trimethylazanium?
The canonical SMILES for 2-(1,1-difluoropropan-2-yloxy)ethyl-trimethylazanium is CC(OCC[N+](C)(C)C)C(F)F.
What is the InChIKey of 2-(1,1-difluoropropan-2-yloxy)ethyl-trimethylazanium?
The InChIKey is PXMQTSJOFQIXGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18F2NO/c1-7(8(9)10)12-6-5-11(2,3)4/h7-8H,5-6H2,1-4H3/q+1.
What are the key properties of 2-(1,1-difluoropropan-2-yloxy)ethyl-trimethylazanium?
2-(1,1-difluoropropan-2-yloxy)ethyl-trimethylazanium has a molecular weight of 182.23 g/mol, XLogP of 1.36, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-difluoropropan-2-yloxy)ethyl-trimethylazanium is sourced from PubChem (CID 88879447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).