(3-fluoro-2-propan-2-yloxypropyl)-trimethylazanium

C9H21FNO+ — CID 87169935

IUPAC(3-fluoro-2-propan-2-yloxypropyl)-trimethylazanium
SMILESCC(C)OC(CF)C[N+](C)(C)C
InChIInChI=1S/C9H21FNO/c1-8(2)12-9(6-10)7-11(3,4)5/h8-9H,6-7H2,1-5H3/q+1
InChIKeyNMQMNGWANWXFRG-UHFFFAOYSA-N
MW178.27 g/mol
LogP1.46
Rot. Bonds5

About (3-fluoro-2-propan-2-yloxypropyl)-trimethylazanium

(3-fluoro-2-propan-2-yloxypropyl)-trimethylazanium (PubChem CID 87169935) has the molecular formula C9H21FNO+ and a molecular weight of 178.27 g/mol. Its IUPAC name is (3-fluoro-2-propan-2-yloxypropyl)-trimethylazanium.

Molecular Properties

Compound Name(3-fluoro-2-propan-2-yloxypropyl)-trimethylazanium
PubChem CID87169935
Molecular FormulaC9H21FNO+
Molecular Weight178.27 g/mol
Exact Mass178.16
IUPAC Name(3-fluoro-2-propan-2-yloxypropyl)-trimethylazanium
SMILESCC(C)OC(CF)C[N+](C)(C)C
InChIInChI=1S/C9H21FNO/c1-8(2)12-9(6-10)7-11(3,4)5/h8-9H,6-7H2,1-5H3/q+1
InChIKeyNMQMNGWANWXFRG-UHFFFAOYSA-N
XLogP1.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.27
LogP ≤ 51.46
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 (3-fluoro-2-propan-2-yloxypropyl)-trimethylazanium?
The IUPAC name of (3-fluoro-2-propan-2-yloxypropyl)-trimethylazanium (CID 87169935) is (3-fluoro-2-propan-2-yloxypropyl)-trimethylazanium.
What is the SMILES notation for (3-fluoro-2-propan-2-yloxypropyl)-trimethylazanium?
The canonical SMILES for (3-fluoro-2-propan-2-yloxypropyl)-trimethylazanium is CC(C)OC(CF)C[N+](C)(C)C.
What is the InChIKey of (3-fluoro-2-propan-2-yloxypropyl)-trimethylazanium?
The InChIKey is NMQMNGWANWXFRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21FNO/c1-8(2)12-9(6-10)7-11(3,4)5/h8-9H,6-7H2,1-5H3/q+1.
What are the key properties of (3-fluoro-2-propan-2-yloxypropyl)-trimethylazanium?
(3-fluoro-2-propan-2-yloxypropyl)-trimethylazanium has a molecular weight of 178.27 g/mol, XLogP of 1.46, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-2-propan-2-yloxypropyl)-trimethylazanium is sourced from PubChem (CID 87169935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).