(2S)-1-methyl-2-(2-phenylethyl)-2,3-dihydropyridin-1-ium;2,2,2-trifluoroacetate

C16H18F3NO2 — CID 70119347

IUPAC(2S)-1-methyl-2-(2-phenylethyl)-2,3-dihydropyridin-1-ium;2,2,2-trifluoroacetate
SMILESC[N+]1=CC=CC[C@@H]1CCc1ccccc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C14H18N.C2HF3O2/c1-15-12-6-5-9-14(15)11-10-13-7-3-2-4-8-13;3-2(4,5)1(6)7/h2-8,12,14H,9-11H2,1H3;(H,6,7)/q+1;/p-1/t14-;/m1./s1
InChIKeyVJCGQNVMSSWCCZ-PFEQFJNWSA-M
MW313.32 g/mol
LogP1.96
Rot. Bonds3

About (2S)-1-methyl-2-(2-phenylethyl)-2,3-dihydropyridin-1-ium;2,2,2-trifluoroacetate

(2S)-1-methyl-2-(2-phenylethyl)-2,3-dihydropyridin-1-ium;2,2,2-trifluoroacetate (PubChem CID 70119347) has the molecular formula C16H18F3NO2 and a molecular weight of 313.32 g/mol. Its IUPAC name is (2S)-1-methyl-2-(2-phenylethyl)-2,3-dihydropyridin-1-ium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(2S)-1-methyl-2-(2-phenylethyl)-2,3-dihydropyridin-1-ium;2,2,2-trifluoroacetate
PubChem CID70119347
Molecular FormulaC16H18F3NO2
Molecular Weight313.32 g/mol
Exact Mass313.13
IUPAC Name(2S)-1-methyl-2-(2-phenylethyl)-2,3-dihydropyridin-1-ium;2,2,2-trifluoroacetate
SMILESC[N+]1=CC=CC[C@@H]1CCc1ccccc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C14H18N.C2HF3O2/c1-15-12-6-5-9-14(15)11-10-13-7-3-2-4-8-13;3-2(4,5)1(6)7/h2-8,12,14H,9-11H2,1H3;(H,6,7)/q+1;/p-1/t14-;/m1./s1
InChIKeyVJCGQNVMSSWCCZ-PFEQFJNWSA-M
XLogP1.96
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 51.96
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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Frequently Asked Questions

What is the IUPAC name of (2S)-1-methyl-2-(2-phenylethyl)-2,3-dihydropyridin-1-ium;2,2,2-trifluoroacetate?
The IUPAC name of (2S)-1-methyl-2-(2-phenylethyl)-2,3-dihydropyridin-1-ium;2,2,2-trifluoroacetate (CID 70119347) is (2S)-1-methyl-2-(2-phenylethyl)-2,3-dihydropyridin-1-ium;2,2,2-trifluoroacetate.
What is the SMILES notation for (2S)-1-methyl-2-(2-phenylethyl)-2,3-dihydropyridin-1-ium;2,2,2-trifluoroacetate?
The canonical SMILES for (2S)-1-methyl-2-(2-phenylethyl)-2,3-dihydropyridin-1-ium;2,2,2-trifluoroacetate is C[N+]1=CC=CC[C@@H]1CCc1ccccc1.O=C([O-])C(F)(F)F.
What is the InChIKey of (2S)-1-methyl-2-(2-phenylethyl)-2,3-dihydropyridin-1-ium;2,2,2-trifluoroacetate?
The InChIKey is VJCGQNVMSSWCCZ-PFEQFJNWSA-M. The full InChI is InChI=1S/C14H18N.C2HF3O2/c1-15-12-6-5-9-14(15)11-10-13-7-3-2-4-8-13;3-2(4,5)1(6)7/h2-8,12,14H,9-11H2,1H3;(H,6,7)/q+1;/p-1/t14-;/m1./s1.
What are the key properties of (2S)-1-methyl-2-(2-phenylethyl)-2,3-dihydropyridin-1-ium;2,2,2-trifluoroacetate?
(2S)-1-methyl-2-(2-phenylethyl)-2,3-dihydropyridin-1-ium;2,2,2-trifluoroacetate has a molecular weight of 313.32 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-methyl-2-(2-phenylethyl)-2,3-dihydropyridin-1-ium;2,2,2-trifluoroacetate is sourced from PubChem (CID 70119347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).