(2-fluoro-2-phenylmethoxypropyl)-trimethylazanium

C13H21FNO+ — CID 66824520

IUPAC(2-fluoro-2-phenylmethoxypropyl)-trimethylazanium
SMILESCC(F)(C[N+](C)(C)C)OCc1ccccc1
InChIInChI=1S/C13H21FNO/c1-13(14,11-15(2,3)4)16-10-12-8-6-5-7-9-12/h5-9H,10-11H2,1-4H3/q+1
InChIKeyUACSKMMGYUUJFN-UHFFFAOYSA-N
MW226.31 g/mol
LogP2.60
Rot. Bonds5

About (2-fluoro-2-phenylmethoxypropyl)-trimethylazanium

(2-fluoro-2-phenylmethoxypropyl)-trimethylazanium (PubChem CID 66824520) has the molecular formula C13H21FNO+ and a molecular weight of 226.31 g/mol. Its IUPAC name is (2-fluoro-2-phenylmethoxypropyl)-trimethylazanium.

Molecular Properties

Compound Name(2-fluoro-2-phenylmethoxypropyl)-trimethylazanium
PubChem CID66824520
Molecular FormulaC13H21FNO+
Molecular Weight226.31 g/mol
Exact Mass226.16
IUPAC Name(2-fluoro-2-phenylmethoxypropyl)-trimethylazanium
SMILESCC(F)(C[N+](C)(C)C)OCc1ccccc1
InChIInChI=1S/C13H21FNO/c1-13(14,11-15(2,3)4)16-10-12-8-6-5-7-9-12/h5-9H,10-11H2,1-4H3/q+1
InChIKeyUACSKMMGYUUJFN-UHFFFAOYSA-N
XLogP2.60
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.31
LogP ≤ 52.60
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-fluoro-2-phenylmethoxypropyl)-trimethylazanium?
The IUPAC name of (2-fluoro-2-phenylmethoxypropyl)-trimethylazanium (CID 66824520) is (2-fluoro-2-phenylmethoxypropyl)-trimethylazanium.
What is the SMILES notation for (2-fluoro-2-phenylmethoxypropyl)-trimethylazanium?
The canonical SMILES for (2-fluoro-2-phenylmethoxypropyl)-trimethylazanium is CC(F)(C[N+](C)(C)C)OCc1ccccc1.
What is the InChIKey of (2-fluoro-2-phenylmethoxypropyl)-trimethylazanium?
The InChIKey is UACSKMMGYUUJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FNO/c1-13(14,11-15(2,3)4)16-10-12-8-6-5-7-9-12/h5-9H,10-11H2,1-4H3/q+1.
What are the key properties of (2-fluoro-2-phenylmethoxypropyl)-trimethylazanium?
(2-fluoro-2-phenylmethoxypropyl)-trimethylazanium has a molecular weight of 226.31 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-2-phenylmethoxypropyl)-trimethylazanium is sourced from PubChem (CID 66824520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).