(4-ethoxy-4-oxobutyl)-(2-fluoroethyl)-dimethylazanium

C10H21FNO2+ — CID 86715993

IUPAC(4-ethoxy-4-oxobutyl)-(2-fluoroethyl)-dimethylazanium
SMILESCCOC(=O)CCC[N+](C)(C)CCF
InChIInChI=1S/C10H21FNO2/c1-4-14-10(13)6-5-8-12(2,3)9-7-11/h4-9H2,1-3H3/q+1
InChIKeyFYECSLIZTLOQPJ-UHFFFAOYSA-N
MW206.28 g/mol
LogP1.38
Rot. Bonds7

About (4-ethoxy-4-oxobutyl)-(2-fluoroethyl)-dimethylazanium

(4-ethoxy-4-oxobutyl)-(2-fluoroethyl)-dimethylazanium (PubChem CID 86715993) has the molecular formula C10H21FNO2+ and a molecular weight of 206.28 g/mol. Its IUPAC name is (4-ethoxy-4-oxobutyl)-(2-fluoroethyl)-dimethylazanium.

Molecular Properties

Compound Name(4-ethoxy-4-oxobutyl)-(2-fluoroethyl)-dimethylazanium
PubChem CID86715993
Molecular FormulaC10H21FNO2+
Molecular Weight206.28 g/mol
Exact Mass206.16
IUPAC Name(4-ethoxy-4-oxobutyl)-(2-fluoroethyl)-dimethylazanium
SMILESCCOC(=O)CCC[N+](C)(C)CCF
InChIInChI=1S/C10H21FNO2/c1-4-14-10(13)6-5-8-12(2,3)9-7-11/h4-9H2,1-3H3/q+1
InChIKeyFYECSLIZTLOQPJ-UHFFFAOYSA-N
XLogP1.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (4-ethoxy-4-oxobutyl)-(2-fluoroethyl)-dimethylazanium?
The IUPAC name of (4-ethoxy-4-oxobutyl)-(2-fluoroethyl)-dimethylazanium (CID 86715993) is (4-ethoxy-4-oxobutyl)-(2-fluoroethyl)-dimethylazanium.
What is the SMILES notation for (4-ethoxy-4-oxobutyl)-(2-fluoroethyl)-dimethylazanium?
The canonical SMILES for (4-ethoxy-4-oxobutyl)-(2-fluoroethyl)-dimethylazanium is CCOC(=O)CCC[N+](C)(C)CCF.
What is the InChIKey of (4-ethoxy-4-oxobutyl)-(2-fluoroethyl)-dimethylazanium?
The InChIKey is FYECSLIZTLOQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21FNO2/c1-4-14-10(13)6-5-8-12(2,3)9-7-11/h4-9H2,1-3H3/q+1.
What are the key properties of (4-ethoxy-4-oxobutyl)-(2-fluoroethyl)-dimethylazanium?
(4-ethoxy-4-oxobutyl)-(2-fluoroethyl)-dimethylazanium has a molecular weight of 206.28 g/mol, XLogP of 1.38, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxy-4-oxobutyl)-(2-fluoroethyl)-dimethylazanium is sourced from PubChem (CID 86715993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).