trimethyl-[2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]azanium iodide

C19H23F3INO — CID 15855

IUPACtrimethyl-[2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]azanium iodide
SMILESC[N+](C)(C)CCOC(c1ccccc1)c1cccc(C(F)(F)F)c1.[I-]
InChIInChI=1S/C19H23F3NO.HI/c1-23(2,3)12-13-24-18(15-8-5-4-6-9-15)16-10-7-11-17(14-16)19(20,21)22;/h4-11,14,18H,12-13H2,1-3H3;1H/q+1;/p-1
InChIKeyBMNFSSZOYTXTOZ-UHFFFAOYSA-M
MW465.30 g/mol
LogP1.52
Rot. Bonds6

About trimethyl-[2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]azanium iodide

trimethyl-[2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]azanium iodide (PubChem CID 15855) has the molecular formula C19H23F3INO and a molecular weight of 465.30 g/mol. Its IUPAC name is trimethyl-[2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]azanium iodide.

Molecular Properties

Compound Nametrimethyl-[2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]azanium iodide
PubChem CID15855
Molecular FormulaC19H23F3INO
Molecular Weight465.30 g/mol
Exact Mass465.08
IUPAC Nametrimethyl-[2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]azanium iodide
SMILESC[N+](C)(C)CCOC(c1ccccc1)c1cccc(C(F)(F)F)c1.[I-]
InChIInChI=1S/C19H23F3NO.HI/c1-23(2,3)12-13-24-18(15-8-5-4-6-9-15)16-10-7-11-17(14-16)19(20,21)22;/h4-11,14,18H,12-13H2,1-3H3;1H/q+1;/p-1
InChIKeyBMNFSSZOYTXTOZ-UHFFFAOYSA-M
XLogP1.52
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.30
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]azanium iodide?
The IUPAC name of trimethyl-[2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]azanium iodide (CID 15855) is trimethyl-[2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]azanium iodide.
What is the SMILES notation for trimethyl-[2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]azanium iodide?
The canonical SMILES for trimethyl-[2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]azanium iodide is C[N+](C)(C)CCOC(c1ccccc1)c1cccc(C(F)(F)F)c1.[I-].
What is the InChIKey of trimethyl-[2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]azanium iodide?
The InChIKey is BMNFSSZOYTXTOZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H23F3NO.HI/c1-23(2,3)12-13-24-18(15-8-5-4-6-9-15)16-10-7-11-17(14-16)19(20,21)22;/h4-11,14,18H,12-13H2,1-3H3;1H/q+1;/p-1.
What are the key properties of trimethyl-[2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]azanium iodide?
trimethyl-[2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]azanium iodide has a molecular weight of 465.30 g/mol, XLogP of 1.52, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]azanium iodide is sourced from PubChem (CID 15855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).