2-(2-fluoro-4-methylphenoxy)ethyl-trimethylazanium iodide

C12H19FINO — CID 157057570

IUPAC2-(2-fluoro-4-methylphenoxy)ethyl-trimethylazanium iodide
SMILESCc1ccc(OCC[N+](C)(C)C)c(F)c1.[I-]
InChIInChI=1S/C12H19FNO.HI/c1-10-5-6-12(11(13)9-10)15-8-7-14(2,3)4;/h5-6,9H,7-8H2,1-4H3;1H/q+1;/p-1
InChIKeyDGNPQKBDYRUMTG-UHFFFAOYSA-M
MW339.19 g/mol
LogP-0.78
Rot. Bonds4

About 2-(2-fluoro-4-methylphenoxy)ethyl-trimethylazanium iodide

2-(2-fluoro-4-methylphenoxy)ethyl-trimethylazanium iodide (PubChem CID 157057570) has the molecular formula C12H19FINO and a molecular weight of 339.19 g/mol. Its IUPAC name is 2-(2-fluoro-4-methylphenoxy)ethyl-trimethylazanium iodide.

Molecular Properties

Compound Name2-(2-fluoro-4-methylphenoxy)ethyl-trimethylazanium iodide
PubChem CID157057570
Molecular FormulaC12H19FINO
Molecular Weight339.19 g/mol
Exact Mass339.05
IUPAC Name2-(2-fluoro-4-methylphenoxy)ethyl-trimethylazanium iodide
SMILESCc1ccc(OCC[N+](C)(C)C)c(F)c1.[I-]
InChIInChI=1S/C12H19FNO.HI/c1-10-5-6-12(11(13)9-10)15-8-7-14(2,3)4;/h5-6,9H,7-8H2,1-4H3;1H/q+1;/p-1
InChIKeyDGNPQKBDYRUMTG-UHFFFAOYSA-M
XLogP-0.78
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.19
LogP ≤ 5-0.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-(2-fluoro-4-methylphenoxy)ethanamine
CID 83695309
1-ethoxy-2-fluoro-4-methylbenzene
CID 21057749
triethyl-[2-(2-fluoro-4-methylphenoxy)ethyl]phosphanium iodide
CID 157188616
2-(2-fluoro-4-methylphenoxy)ethanesulfonic acid
CID 21333677
trimethyl-[2-(3-methylphenoxy)ethyl]azanium iodide
CID 160571786
1-[2-(2-fluoro-4-methylphenoxy)ethyl]pyridin-1-ium
CID 21333604
N,N-diethyl-8-(2-fluoro-4-methylphenoxy)octan-1-amine
CID 59873231
ethane;1-(2-fluoro-4-methylphenoxy)-2-methylpropan-2-ol
CID 145227313
2-fluoro-4-methyl-1-propoxybenzene;2,2,2-trifluoroacetate
CID 54317082
(2-fluoro-4-methylphenoxy)methanesulfinamide
CID 142961172
1-[2-(2-fluoro-4-methylphenoxy)ethyl]-1,4-dimethylpiperazin-1-ium
CID 18741378
4-[(2-fluoro-4-methylphenoxy)methyl]oxan-4-ol
CID 90208688

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-4-methylphenoxy)ethyl-trimethylazanium iodide?
The IUPAC name of 2-(2-fluoro-4-methylphenoxy)ethyl-trimethylazanium iodide (CID 157057570) is 2-(2-fluoro-4-methylphenoxy)ethyl-trimethylazanium iodide.
What is the SMILES notation for 2-(2-fluoro-4-methylphenoxy)ethyl-trimethylazanium iodide?
The canonical SMILES for 2-(2-fluoro-4-methylphenoxy)ethyl-trimethylazanium iodide is Cc1ccc(OCC[N+](C)(C)C)c(F)c1.[I-].
What is the InChIKey of 2-(2-fluoro-4-methylphenoxy)ethyl-trimethylazanium iodide?
The InChIKey is DGNPQKBDYRUMTG-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H19FNO.HI/c1-10-5-6-12(11(13)9-10)15-8-7-14(2,3)4;/h5-6,9H,7-8H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 2-(2-fluoro-4-methylphenoxy)ethyl-trimethylazanium iodide?
2-(2-fluoro-4-methylphenoxy)ethyl-trimethylazanium iodide has a molecular weight of 339.19 g/mol, XLogP of -0.78, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-4-methylphenoxy)ethyl-trimethylazanium iodide is sourced from PubChem (CID 157057570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).