1-[2-(2-fluoro-4-methylphenoxy)ethyl]-1,4-dimethylpiperazin-1-ium

C15H24FN2O+ — CID 18741378

IUPAC1-[2-(2-fluoro-4-methylphenoxy)ethyl]-1,4-dimethylpiperazin-1-ium
SMILESCc1ccc(OCC[N+]2(C)CCN(C)CC2)c(F)c1
InChIInChI=1S/C15H24FN2O/c1-13-4-5-15(14(16)12-13)19-11-10-18(3)8-6-17(2)7-9-18/h4-5,12H,6-11H2,1-3H3/q+1
InChIKeyXMISMBWJFLITCB-UHFFFAOYSA-N
MW267.37 g/mol
LogP1.90
Rot. Bonds4

About 1-[2-(2-fluoro-4-methylphenoxy)ethyl]-1,4-dimethylpiperazin-1-ium

1-[2-(2-fluoro-4-methylphenoxy)ethyl]-1,4-dimethylpiperazin-1-ium (PubChem CID 18741378) has the molecular formula C15H24FN2O+ and a molecular weight of 267.37 g/mol. Its IUPAC name is 1-[2-(2-fluoro-4-methylphenoxy)ethyl]-1,4-dimethylpiperazin-1-ium.

Molecular Properties

Compound Name1-[2-(2-fluoro-4-methylphenoxy)ethyl]-1,4-dimethylpiperazin-1-ium
PubChem CID18741378
Molecular FormulaC15H24FN2O+
Molecular Weight267.37 g/mol
Exact Mass267.19
IUPAC Name1-[2-(2-fluoro-4-methylphenoxy)ethyl]-1,4-dimethylpiperazin-1-ium
SMILESCc1ccc(OCC[N+]2(C)CCN(C)CC2)c(F)c1
InChIInChI=1S/C15H24FN2O/c1-13-4-5-15(14(16)12-13)19-11-10-18(3)8-6-17(2)7-9-18/h4-5,12H,6-11H2,1-3H3/q+1
InChIKeyXMISMBWJFLITCB-UHFFFAOYSA-N
XLogP1.90
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 51.90
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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Related Compounds

2-(2-fluoro-4-methylphenoxy)ethanamine
CID 83695309
1-ethoxy-2-fluoro-4-methylbenzene
CID 21057749
2-(2-fluoro-4-methylphenoxy)ethyl-trimethylazanium iodide
CID 157057570
triethyl-[2-(2-fluoro-4-methylphenoxy)ethyl]phosphanium iodide
CID 157188616
2-(2-fluoro-4-methylphenoxy)ethanesulfonic acid
CID 21333677
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
3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzenesulfonamide
CID 82913717
2-[4-[2-(1,4-dimethylpiperazin-1-ium-1-yl)ethoxy]-1,3-dioxol-2-yl]aniline chloride
CID 70159055

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-fluoro-4-methylphenoxy)ethyl]-1,4-dimethylpiperazin-1-ium?
The IUPAC name of 1-[2-(2-fluoro-4-methylphenoxy)ethyl]-1,4-dimethylpiperazin-1-ium (CID 18741378) is 1-[2-(2-fluoro-4-methylphenoxy)ethyl]-1,4-dimethylpiperazin-1-ium.
What is the SMILES notation for 1-[2-(2-fluoro-4-methylphenoxy)ethyl]-1,4-dimethylpiperazin-1-ium?
The canonical SMILES for 1-[2-(2-fluoro-4-methylphenoxy)ethyl]-1,4-dimethylpiperazin-1-ium is Cc1ccc(OCC[N+]2(C)CCN(C)CC2)c(F)c1.
What is the InChIKey of 1-[2-(2-fluoro-4-methylphenoxy)ethyl]-1,4-dimethylpiperazin-1-ium?
The InChIKey is XMISMBWJFLITCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24FN2O/c1-13-4-5-15(14(16)12-13)19-11-10-18(3)8-6-17(2)7-9-18/h4-5,12H,6-11H2,1-3H3/q+1.
What are the key properties of 1-[2-(2-fluoro-4-methylphenoxy)ethyl]-1,4-dimethylpiperazin-1-ium?
1-[2-(2-fluoro-4-methylphenoxy)ethyl]-1,4-dimethylpiperazin-1-ium has a molecular weight of 267.37 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-fluoro-4-methylphenoxy)ethyl]-1,4-dimethylpiperazin-1-ium is sourced from PubChem (CID 18741378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).