ethyl 2-[1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-2-yl]acetate

C17H17F3NO2+ — CID 1491204

IUPACethyl 2-[1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-2-yl]acetate
SMILESCCOC(=O)Cc1cccc[n+]1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H17F3NO2/c1-2-23-16(22)11-15-5-3-4-10-21(15)12-13-6-8-14(9-7-13)17(18,19)20/h3-10H,2,11-12H2,1H3/q+1
InChIKeyDTGWBNHIUHMQIA-UHFFFAOYSA-N
MW324.32 g/mol
LogP3.15
Rot. Bonds5

About ethyl 2-[1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-2-yl]acetate

ethyl 2-[1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-2-yl]acetate (PubChem CID 1491204) has the molecular formula C17H17F3NO2+ and a molecular weight of 324.32 g/mol. Its IUPAC name is ethyl 2-[1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-2-yl]acetate
PubChem CID1491204
Molecular FormulaC17H17F3NO2+
Molecular Weight324.32 g/mol
Exact Mass324.12
IUPAC Nameethyl 2-[1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-2-yl]acetate
SMILESCCOC(=O)Cc1cccc[n+]1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H17F3NO2/c1-2-23-16(22)11-15-5-3-4-10-21(15)12-13-6-8-14(9-7-13)17(18,19)20/h3-10H,2,11-12H2,1H3/q+1
InChIKeyDTGWBNHIUHMQIA-UHFFFAOYSA-N
XLogP3.15
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.32
LogP ≤ 53.15
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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ethyl 2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetate
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ethyl 2-(4-amino-3-iodophenyl)acetate;ethyl 2-[4-amino-3-[4-(trifluoromethyl)phenyl]phenyl]acetate
CID 69338991
ethyl 2-[[4-(trifluoromethyl)phenyl]methyl-(trimethylsilylmethyl)amino]acetate
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ethyl 2-[3-phenylmethoxy-5-[4-(trifluoromethyl)phenyl]phenyl]acetate
CID 24771790
ethyl 2-phenylacetate
CID 7590
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CID 45489731

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-2-yl]acetate?
The IUPAC name of ethyl 2-[1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-2-yl]acetate (CID 1491204) is ethyl 2-[1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-2-yl]acetate.
What is the SMILES notation for ethyl 2-[1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-2-yl]acetate?
The canonical SMILES for ethyl 2-[1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-2-yl]acetate is CCOC(=O)Cc1cccc[n+]1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl 2-[1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-2-yl]acetate?
The InChIKey is DTGWBNHIUHMQIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3NO2/c1-2-23-16(22)11-15-5-3-4-10-21(15)12-13-6-8-14(9-7-13)17(18,19)20/h3-10H,2,11-12H2,1H3/q+1.
What are the key properties of ethyl 2-[1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-2-yl]acetate?
ethyl 2-[1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-2-yl]acetate has a molecular weight of 324.32 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-2-yl]acetate is sourced from PubChem (CID 1491204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).