1-[2-(2-fluoro-4-methylphenoxy)ethyl]-N,N-dimethylpyridin-1-ium-4-amine;2,2,2-trifluoroethaneperoxoic acid

C18H21F4N2O4+ — CID 161050479

IUPAC1-[2-(2-fluoro-4-methylphenoxy)ethyl]-N,N-dimethylpyridin-1-ium-4-amine;2,2,2-trifluoroethaneperoxoic acid
SMILESCc1ccc(OCC[n+]2ccc(N(C)C)cc2)c(F)c1.O=C(OO)C(F)(F)F
InChIInChI=1S/C16H20FN2O.C2HF3O3/c1-13-4-5-16(15(17)12-13)20-11-10-19-8-6-14(7-9-19)18(2)3;3-2(4,5)1(6)8-7/h4-9,12H,10-11H2,1-3H3;7H/q+1;
InChIKeyMUSXCWBNZJATMZ-UHFFFAOYSA-N
MW405.37 g/mol
LogP3.13
Rot. Bonds5

About 1-[2-(2-fluoro-4-methylphenoxy)ethyl]-N,N-dimethylpyridin-1-ium-4-amine;2,2,2-trifluoroethaneperoxoic acid

1-[2-(2-fluoro-4-methylphenoxy)ethyl]-N,N-dimethylpyridin-1-ium-4-amine;2,2,2-trifluoroethaneperoxoic acid (PubChem CID 161050479) has the molecular formula C18H21F4N2O4+ and a molecular weight of 405.37 g/mol. Its IUPAC name is 1-[2-(2-fluoro-4-methylphenoxy)ethyl]-N,N-dimethylpyridin-1-ium-4-amine;2,2,2-trifluoroethaneperoxoic acid.

Molecular Properties

Compound Name1-[2-(2-fluoro-4-methylphenoxy)ethyl]-N,N-dimethylpyridin-1-ium-4-amine;2,2,2-trifluoroethaneperoxoic acid
PubChem CID161050479
Molecular FormulaC18H21F4N2O4+
Molecular Weight405.37 g/mol
Exact Mass405.14
IUPAC Name1-[2-(2-fluoro-4-methylphenoxy)ethyl]-N,N-dimethylpyridin-1-ium-4-amine;2,2,2-trifluoroethaneperoxoic acid
SMILESCc1ccc(OCC[n+]2ccc(N(C)C)cc2)c(F)c1.O=C(OO)C(F)(F)F
InChIInChI=1S/C16H20FN2O.C2HF3O3/c1-13-4-5-16(15(17)12-13)20-11-10-19-8-6-14(7-9-19)18(2)3;3-2(4,5)1(6)8-7/h4-9,12H,10-11H2,1-3H3;7H/q+1;
InChIKeyMUSXCWBNZJATMZ-UHFFFAOYSA-N
XLogP3.13
TPSA62.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.37
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2-fluoro-4-methylphenoxy)ethyl]pyridin-1-ium
CID 21333604
2-[1-[2-(2-fluoro-4-methylphenoxy)ethyl]pyridin-1-ium-4-yl]ethanesulfonic acid
CID 21333655
2-fluoro-4-methyl-1-propoxybenzene;2,2,2-trifluoroacetate
CID 54317082
2-(2-fluoro-4-methylphenoxy)ethanamine
CID 83695309
2-(2-fluoro-4-methylphenoxy)ethanesulfonic acid
CID 21333677
ethane;1-(2-fluoro-4-methylphenoxy)-2-methylpropan-2-ol
CID 145227313
1-ethoxy-2-fluoro-4-methylbenzene
CID 21057749
4-(2,4-difluorophenoxy)-2-methylbutan-2-ol
CID 79360243
2-(2-fluoro-4-methylphenoxy)ethyl-trimethylazanium iodide
CID 157057570
4-(dimethylamino)-N-[3-(2-fluorophenoxy)propyl]benzamide
CID 24552546
3-fluoro-4-(2-methoxyethoxy)benzoic acid
CID 28604965
N,N-diethyl-8-(2-fluoro-4-methylphenoxy)octan-1-amine
CID 59873231

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-fluoro-4-methylphenoxy)ethyl]-N,N-dimethylpyridin-1-ium-4-amine;2,2,2-trifluoroethaneperoxoic acid?
The IUPAC name of 1-[2-(2-fluoro-4-methylphenoxy)ethyl]-N,N-dimethylpyridin-1-ium-4-amine;2,2,2-trifluoroethaneperoxoic acid (CID 161050479) is 1-[2-(2-fluoro-4-methylphenoxy)ethyl]-N,N-dimethylpyridin-1-ium-4-amine;2,2,2-trifluoroethaneperoxoic acid.
What is the SMILES notation for 1-[2-(2-fluoro-4-methylphenoxy)ethyl]-N,N-dimethylpyridin-1-ium-4-amine;2,2,2-trifluoroethaneperoxoic acid?
The canonical SMILES for 1-[2-(2-fluoro-4-methylphenoxy)ethyl]-N,N-dimethylpyridin-1-ium-4-amine;2,2,2-trifluoroethaneperoxoic acid is Cc1ccc(OCC[n+]2ccc(N(C)C)cc2)c(F)c1.O=C(OO)C(F)(F)F.
What is the InChIKey of 1-[2-(2-fluoro-4-methylphenoxy)ethyl]-N,N-dimethylpyridin-1-ium-4-amine;2,2,2-trifluoroethaneperoxoic acid?
The InChIKey is MUSXCWBNZJATMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN2O.C2HF3O3/c1-13-4-5-16(15(17)12-13)20-11-10-19-8-6-14(7-9-19)18(2)3;3-2(4,5)1(6)8-7/h4-9,12H,10-11H2,1-3H3;7H/q+1;.
What are the key properties of 1-[2-(2-fluoro-4-methylphenoxy)ethyl]-N,N-dimethylpyridin-1-ium-4-amine;2,2,2-trifluoroethaneperoxoic acid?
1-[2-(2-fluoro-4-methylphenoxy)ethyl]-N,N-dimethylpyridin-1-ium-4-amine;2,2,2-trifluoroethaneperoxoic acid has a molecular weight of 405.37 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-fluoro-4-methylphenoxy)ethyl]-N,N-dimethylpyridin-1-ium-4-amine;2,2,2-trifluoroethaneperoxoic acid is sourced from PubChem (CID 161050479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).