[5-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]-2-methoxyphenyl]methyl-trimethylazanium

C21H24F6NO+ — CID 88916249

IUPAC[5-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]-2-methoxyphenyl]methyl-trimethylazanium
SMILESCOc1ccc(C(c2ccc(C)cc2)(C(F)(F)F)C(F)(F)F)cc1C[N+](C)(C)C
InChIInChI=1S/C21H24F6NO/c1-14-6-8-16(9-7-14)19(20(22,23)24,21(25,26)27)17-10-11-18(29-5)15(12-17)13-28(2,3)4/h6-12H,13H2,1-5H3/q+1
InChIKeyUACRBLLWUYPFOR-UHFFFAOYSA-N
MW420.42 g/mol
LogP5.62
Rot. Bonds5

About [5-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]-2-methoxyphenyl]methyl-trimethylazanium

[5-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]-2-methoxyphenyl]methyl-trimethylazanium (PubChem CID 88916249) has the molecular formula C21H24F6NO+ and a molecular weight of 420.42 g/mol. Its IUPAC name is [5-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]-2-methoxyphenyl]methyl-trimethylazanium.

Molecular Properties

Compound Name[5-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]-2-methoxyphenyl]methyl-trimethylazanium
PubChem CID88916249
Molecular FormulaC21H24F6NO+
Molecular Weight420.42 g/mol
Exact Mass420.18
IUPAC Name[5-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]-2-methoxyphenyl]methyl-trimethylazanium
SMILESCOc1ccc(C(c2ccc(C)cc2)(C(F)(F)F)C(F)(F)F)cc1C[N+](C)(C)C
InChIInChI=1S/C21H24F6NO/c1-14-6-8-16(9-7-14)19(20(22,23)24,21(25,26)27)17-10-11-18(29-5)15(12-17)13-28(2,3)4/h6-12H,13H2,1-5H3/q+1
InChIKeyUACRBLLWUYPFOR-UHFFFAOYSA-N
XLogP5.62
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.42
LogP ≤ 55.62
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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Related Compounds

5-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]-2-methoxybenzenesulfonic acid
CID 58214163
1-[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)phenyl]propan-2-yl]-4-methylbenzene
CID 143291553
1-chloro-4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]benzene
CID 14985084
5-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]-2-methoxybenzenesulfonic acid
CID 58214156
1-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]-4-methylbenzene;1-methoxy-4-[2-(4-methylphenyl)propan-2-yl]benzene;1-methoxy-4-[2-[3-[2-(4-methylphenyl)propan-2-yl]phenyl]propan-2-yl]benzene
CID 159097892
1,4-bis[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]benzene
CID 88568102
N-[2-(2-methoxy-5-methylphenyl)ethyl]-4-(trifluoromethyl)benzenesulfonamide
CID 26539867
3,3-difluoro-3-[3-methoxy-4-(4-methylphenyl)phenyl]propanal
CID 142387203
2-[2-ethyl-4-[2-[3-ethyl-4-(2-hydroxyethoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]ethanol
CID 139707349
1-methoxy-4-methyl-2-[[1,1,1-trifluoro-3,3-dimethyl-2-(trifluoromethyl)butan-2-yl]oxymethyl]benzene
CID 118217418
4-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,2-dimethylbenzene;4-[4-(3,4-dimethylphenyl)phenyl]-1,2-dimethylbenzene
CID 54517400
4-[2-(3-ethyl-4-propoxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol
CID 146602764

Frequently Asked Questions

What is the IUPAC name of [5-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]-2-methoxyphenyl]methyl-trimethylazanium?
The IUPAC name of [5-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]-2-methoxyphenyl]methyl-trimethylazanium (CID 88916249) is [5-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]-2-methoxyphenyl]methyl-trimethylazanium.
What is the SMILES notation for [5-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]-2-methoxyphenyl]methyl-trimethylazanium?
The canonical SMILES for [5-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]-2-methoxyphenyl]methyl-trimethylazanium is COc1ccc(C(c2ccc(C)cc2)(C(F)(F)F)C(F)(F)F)cc1C[N+](C)(C)C.
What is the InChIKey of [5-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]-2-methoxyphenyl]methyl-trimethylazanium?
The InChIKey is UACRBLLWUYPFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F6NO/c1-14-6-8-16(9-7-14)19(20(22,23)24,21(25,26)27)17-10-11-18(29-5)15(12-17)13-28(2,3)4/h6-12H,13H2,1-5H3/q+1.
What are the key properties of [5-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]-2-methoxyphenyl]methyl-trimethylazanium?
[5-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]-2-methoxyphenyl]methyl-trimethylazanium has a molecular weight of 420.42 g/mol, XLogP of 5.62, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]-2-methoxyphenyl]methyl-trimethylazanium is sourced from PubChem (CID 88916249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).