trimethyl-[3-(2,2,2-trifluoroacetyl)phenyl]azanium

C11H13F3NO+ — CID 5492

IUPACtrimethyl-[3-(2,2,2-trifluoroacetyl)phenyl]azanium
SMILESC[N+](C)(C)c1cccc(C(=O)C(F)(F)F)c1
InChIInChI=1S/C11H13F3NO/c1-15(2,3)9-6-4-5-8(7-9)10(16)11(12,13)14/h4-7H,1-3H3/q+1
InChIKeyJIBZSTPMDKSJOX-UHFFFAOYSA-N
MW232.22 g/mol
LogP2.63
Rot. Bonds2

About trimethyl-[3-(2,2,2-trifluoroacetyl)phenyl]azanium

trimethyl-[3-(2,2,2-trifluoroacetyl)phenyl]azanium (PubChem CID 5492) has the molecular formula C11H13F3NO+ and a molecular weight of 232.22 g/mol. Its IUPAC name is trimethyl-[3-(2,2,2-trifluoroacetyl)phenyl]azanium.

Molecular Properties

Compound Nametrimethyl-[3-(2,2,2-trifluoroacetyl)phenyl]azanium
PubChem CID5492
Molecular FormulaC11H13F3NO+
Molecular Weight232.22 g/mol
Exact Mass232.09
IUPAC Nametrimethyl-[3-(2,2,2-trifluoroacetyl)phenyl]azanium
SMILESC[N+](C)(C)c1cccc(C(=O)C(F)(F)F)c1
InChIInChI=1S/C11H13F3NO/c1-15(2,3)9-6-4-5-8(7-9)10(16)11(12,13)14/h4-7H,1-3H3/q+1
InChIKeyJIBZSTPMDKSJOX-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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Frequently Asked Questions

What is the IUPAC name of trimethyl-[3-(2,2,2-trifluoroacetyl)phenyl]azanium?
The IUPAC name of trimethyl-[3-(2,2,2-trifluoroacetyl)phenyl]azanium (CID 5492) is trimethyl-[3-(2,2,2-trifluoroacetyl)phenyl]azanium.
What is the SMILES notation for trimethyl-[3-(2,2,2-trifluoroacetyl)phenyl]azanium?
The canonical SMILES for trimethyl-[3-(2,2,2-trifluoroacetyl)phenyl]azanium is C[N+](C)(C)c1cccc(C(=O)C(F)(F)F)c1.
What is the InChIKey of trimethyl-[3-(2,2,2-trifluoroacetyl)phenyl]azanium?
The InChIKey is JIBZSTPMDKSJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3NO/c1-15(2,3)9-6-4-5-8(7-9)10(16)11(12,13)14/h4-7H,1-3H3/q+1.
What are the key properties of trimethyl-[3-(2,2,2-trifluoroacetyl)phenyl]azanium?
trimethyl-[3-(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-[3-(2,2,2-trifluoroacetyl)phenyl]azanium is sourced from PubChem (CID 5492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).