trimethyl-[4-(2,2,2-trifluoroacetyl)phenyl]azanium

C11H13F3NO+ — CID 58850401

IUPACtrimethyl-[4-(2,2,2-trifluoroacetyl)phenyl]azanium
SMILESC[N+](C)(C)c1ccc(C(=O)C(F)(F)F)cc1
InChIInChI=1S/C11H13F3NO/c1-15(2,3)9-6-4-8(5-7-9)10(16)11(12,13)14/h4-7H,1-3H3/q+1
InChIKeyZDERDJOLLRDALC-UHFFFAOYSA-N
MW232.22 g/mol
LogP2.63
Rot. Bonds2

About trimethyl-[4-(2,2,2-trifluoroacetyl)phenyl]azanium

trimethyl-[4-(2,2,2-trifluoroacetyl)phenyl]azanium (PubChem CID 58850401) has the molecular formula C11H13F3NO+ and a molecular weight of 232.22 g/mol. Its IUPAC name is trimethyl-[4-(2,2,2-trifluoroacetyl)phenyl]azanium.

Molecular Properties

Compound Nametrimethyl-[4-(2,2,2-trifluoroacetyl)phenyl]azanium
PubChem CID58850401
Molecular FormulaC11H13F3NO+
Molecular Weight232.22 g/mol
Exact Mass232.09
IUPAC Nametrimethyl-[4-(2,2,2-trifluoroacetyl)phenyl]azanium
SMILESC[N+](C)(C)c1ccc(C(=O)C(F)(F)F)cc1
InChIInChI=1S/C11H13F3NO/c1-15(2,3)9-6-4-8(5-7-9)10(16)11(12,13)14/h4-7H,1-3H3/q+1
InChIKeyZDERDJOLLRDALC-UHFFFAOYSA-N
XLogP2.63
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.22
LogP ≤ 52.63
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

(4-carboxyphenyl)-trimethylazanium bromide
CID 2828377
2,2,2-trifluoro-1-(4-prop-1-en-2-ylphenyl)ethanone
CID 45081112
2,2,2-trifluoro-1-(4-propan-2-yloxyphenyl)ethanone
CID 62961699
2,2,2-trifluoro-1-(4-hydrazinylphenyl)ethanone
CID 15580662
1-methyl-3-[4-(2,2,2-trifluoroacetyl)phenyl]urea
CID 595397
[4-(diethylcarbamoyl)phenyl]-trimethylazanium
CID 122214787
2,2,2-trifluoro-1-(3-fluoro-4-methylphenyl)ethanone
CID 2759044
ethyl-[4-(2,2,2-trifluoroacetyl)phenyl]carbamic acid
CID 66633226
1-(3,4-dimethoxyphenyl)-2,2,2-trifluoroethanone
CID 2758493
1-(3,5-dimethylphenyl)-2,2,2-trifluoroethanone
CID 2758667
2,2,2-trifluoro-1-[4-(methoxymethoxymethyl)phenyl]ethanone
CID 14709558
(1S)-2,2,2-trifluoro-1-(4-methylphenyl)ethanamine;2,2,2-trifluoro-1-(4-methylphenyl)ethanone
CID 158988709

Frequently Asked Questions

What is the IUPAC name of trimethyl-[4-(2,2,2-trifluoroacetyl)phenyl]azanium?
The IUPAC name of trimethyl-[4-(2,2,2-trifluoroacetyl)phenyl]azanium (CID 58850401) is trimethyl-[4-(2,2,2-trifluoroacetyl)phenyl]azanium.
What is the SMILES notation for trimethyl-[4-(2,2,2-trifluoroacetyl)phenyl]azanium?
The canonical SMILES for trimethyl-[4-(2,2,2-trifluoroacetyl)phenyl]azanium is C[N+](C)(C)c1ccc(C(=O)C(F)(F)F)cc1.
What is the InChIKey of trimethyl-[4-(2,2,2-trifluoroacetyl)phenyl]azanium?
The InChIKey is ZDERDJOLLRDALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3NO/c1-15(2,3)9-6-4-8(5-7-9)10(16)11(12,13)14/h4-7H,1-3H3/q+1.
What are the key properties of trimethyl-[4-(2,2,2-trifluoroacetyl)phenyl]azanium?
trimethyl-[4-(2,2,2-trifluoroacetyl)phenyl]azanium has a molecular weight of 232.22 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[4-(2,2,2-trifluoroacetyl)phenyl]azanium is sourced from PubChem (CID 58850401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).