(2,6-dimethylpyridin-1-ium-1-yl) 3,5-bis(trifluoromethyl)benzoate

C16H12F6NO2+ — CID 132506692

IUPAC(2,6-dimethylpyridin-1-ium-1-yl) 3,5-bis(trifluoromethyl)benzoate
SMILESCc1cccc(C)[n+]1OC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C16H12F6NO2/c1-9-4-3-5-10(2)23(9)25-14(24)11-6-12(15(17,18)19)8-13(7-11)16(20,21)22/h3-8H,1-2H3/q+1
InChIKeyIARRYUJAMFLBPH-UHFFFAOYSA-N
MW364.27 g/mol
LogP3.90
Rot. Bonds2

About (2,6-dimethylpyridin-1-ium-1-yl) 3,5-bis(trifluoromethyl)benzoate

(2,6-dimethylpyridin-1-ium-1-yl) 3,5-bis(trifluoromethyl)benzoate (PubChem CID 132506692) has the molecular formula C16H12F6NO2+ and a molecular weight of 364.27 g/mol. Its IUPAC name is (2,6-dimethylpyridin-1-ium-1-yl) 3,5-bis(trifluoromethyl)benzoate.

Molecular Properties

Compound Name(2,6-dimethylpyridin-1-ium-1-yl) 3,5-bis(trifluoromethyl)benzoate
PubChem CID132506692
Molecular FormulaC16H12F6NO2+
Molecular Weight364.27 g/mol
Exact Mass364.08
IUPAC Name(2,6-dimethylpyridin-1-ium-1-yl) 3,5-bis(trifluoromethyl)benzoate
SMILESCc1cccc(C)[n+]1OC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C16H12F6NO2/c1-9-4-3-5-10(2)23(9)25-14(24)11-6-12(15(17,18)19)8-13(7-11)16(20,21)22/h3-8H,1-2H3/q+1
InChIKeyIARRYUJAMFLBPH-UHFFFAOYSA-N
XLogP3.90
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.27
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylpyridin-1-ium-1-yl) 3,5-bis(trifluoromethyl)benzoate?
The IUPAC name of (2,6-dimethylpyridin-1-ium-1-yl) 3,5-bis(trifluoromethyl)benzoate (CID 132506692) is (2,6-dimethylpyridin-1-ium-1-yl) 3,5-bis(trifluoromethyl)benzoate.
What is the SMILES notation for (2,6-dimethylpyridin-1-ium-1-yl) 3,5-bis(trifluoromethyl)benzoate?
The canonical SMILES for (2,6-dimethylpyridin-1-ium-1-yl) 3,5-bis(trifluoromethyl)benzoate is Cc1cccc(C)[n+]1OC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (2,6-dimethylpyridin-1-ium-1-yl) 3,5-bis(trifluoromethyl)benzoate?
The InChIKey is IARRYUJAMFLBPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F6NO2/c1-9-4-3-5-10(2)23(9)25-14(24)11-6-12(15(17,18)19)8-13(7-11)16(20,21)22/h3-8H,1-2H3/q+1.
What are the key properties of (2,6-dimethylpyridin-1-ium-1-yl) 3,5-bis(trifluoromethyl)benzoate?
(2,6-dimethylpyridin-1-ium-1-yl) 3,5-bis(trifluoromethyl)benzoate has a molecular weight of 364.27 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylpyridin-1-ium-1-yl) 3,5-bis(trifluoromethyl)benzoate is sourced from PubChem (CID 132506692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).