1-(1-methylpyridin-1-ium-3-yl)ethyl 3,5-bis(trifluoromethyl)benzoate iodide

C17H14F6INO2 — CID 134094749

IUPAC1-(1-methylpyridin-1-ium-3-yl)ethyl 3,5-bis(trifluoromethyl)benzoate iodide
SMILESCC(OC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc[n+](C)c1.[I-]
InChIInChI=1S/C17H14F6NO2.HI/c1-10(11-4-3-5-24(2)9-11)26-15(25)12-6-13(16(18,19)20)8-14(7-12)17(21,22)23;/h3-10H,1-2H3;1H/q+1;/p-1
InChIKeyFMYCXJZOKUWSJS-UHFFFAOYSA-M
MW505.20 g/mol
LogP1.47
Rot. Bonds3

About 1-(1-methylpyridin-1-ium-3-yl)ethyl 3,5-bis(trifluoromethyl)benzoate iodide

1-(1-methylpyridin-1-ium-3-yl)ethyl 3,5-bis(trifluoromethyl)benzoate iodide (PubChem CID 134094749) has the molecular formula C17H14F6INO2 and a molecular weight of 505.20 g/mol. Its IUPAC name is 1-(1-methylpyridin-1-ium-3-yl)ethyl 3,5-bis(trifluoromethyl)benzoate iodide.

Molecular Properties

Compound Name1-(1-methylpyridin-1-ium-3-yl)ethyl 3,5-bis(trifluoromethyl)benzoate iodide
PubChem CID134094749
Molecular FormulaC17H14F6INO2
Molecular Weight505.20 g/mol
Exact Mass505.00
IUPAC Name1-(1-methylpyridin-1-ium-3-yl)ethyl 3,5-bis(trifluoromethyl)benzoate iodide
SMILESCC(OC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc[n+](C)c1.[I-]
InChIInChI=1S/C17H14F6NO2.HI/c1-10(11-4-3-5-24(2)9-11)26-15(25)12-6-13(16(18,19)20)8-14(7-12)17(21,22)23;/h3-10H,1-2H3;1H/q+1;/p-1
InChIKeyFMYCXJZOKUWSJS-UHFFFAOYSA-M
XLogP1.47
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.20
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Benzyl Nicotinate
CID 7191
trans-3,3,5-Trimethylcyclohexyl nicotinate
CID 10444661
Methyl isoquinoline-5-carboxylate
CID 313259
Nicotinic acid, decyl ester
CID 220405
Benzoylmethyl pyridine-4-carboxylate
CID 2346313
(4-Tert-butyl-2,6-dimethylphenyl)methyl pyridine-3-carboxylate
CID 2361914
(2,6-Diethylphenyl)(3-pyridinyl)methyl acetate
CID 5236931
1-(4-Methoxycarbonyl-benzyl)-pyridinium
CID 23724200
4-Ethoxycarbonyl-1-[2-(4-fluoro-phenyl)-2-oxo-ethyl]-pyridinium
CID 12005536
3-(Ethoxycarbonyl)-1-(2-oxo-2-phenylethyl)pyridin-1-ium bromide
CID 2841371
2-[(3S)-3-[(5-fluoro-3-pyridinyl)methoxy]pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid
CID 72736347
Ethyl 3-(pyridin-4-yl)benzoate
CID 11356603

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylpyridin-1-ium-3-yl)ethyl 3,5-bis(trifluoromethyl)benzoate iodide?
The IUPAC name of 1-(1-methylpyridin-1-ium-3-yl)ethyl 3,5-bis(trifluoromethyl)benzoate iodide (CID 134094749) is 1-(1-methylpyridin-1-ium-3-yl)ethyl 3,5-bis(trifluoromethyl)benzoate iodide.
What is the SMILES notation for 1-(1-methylpyridin-1-ium-3-yl)ethyl 3,5-bis(trifluoromethyl)benzoate iodide?
The canonical SMILES for 1-(1-methylpyridin-1-ium-3-yl)ethyl 3,5-bis(trifluoromethyl)benzoate iodide is CC(OC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc[n+](C)c1.[I-].
What is the InChIKey of 1-(1-methylpyridin-1-ium-3-yl)ethyl 3,5-bis(trifluoromethyl)benzoate iodide?
The InChIKey is FMYCXJZOKUWSJS-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H14F6NO2.HI/c1-10(11-4-3-5-24(2)9-11)26-15(25)12-6-13(16(18,19)20)8-14(7-12)17(21,22)23;/h3-10H,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-(1-methylpyridin-1-ium-3-yl)ethyl 3,5-bis(trifluoromethyl)benzoate iodide?
1-(1-methylpyridin-1-ium-3-yl)ethyl 3,5-bis(trifluoromethyl)benzoate iodide has a molecular weight of 505.20 g/mol, XLogP of 1.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpyridin-1-ium-3-yl)ethyl 3,5-bis(trifluoromethyl)benzoate iodide is sourced from PubChem (CID 134094749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).