1-benzyl-2,3-dihydropyridin-1-ium;2,2,2-trifluoroacetate

C14H14F3NO2 — CID 15144815

IUPAC1-benzyl-2,3-dihydropyridin-1-ium;2,2,2-trifluoroacetate
SMILESC1=CCC[N+](Cc2ccccc2)=C1.O=C([O-])C(F)(F)F
InChIInChI=1S/C12H14N.C2HF3O2/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;3-2(4,5)1(6)7/h1-5,7-9H,6,10-11H2;(H,6,7)/q+1;/p-1
InChIKeyNMSHADNVAMFFJC-UHFFFAOYSA-M
MW285.27 g/mol
LogP1.53
Rot. Bonds2

About 1-benzyl-2,3-dihydropyridin-1-ium;2,2,2-trifluoroacetate

1-benzyl-2,3-dihydropyridin-1-ium;2,2,2-trifluoroacetate (PubChem CID 15144815) has the molecular formula C14H14F3NO2 and a molecular weight of 285.27 g/mol. Its IUPAC name is 1-benzyl-2,3-dihydropyridin-1-ium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1-benzyl-2,3-dihydropyridin-1-ium;2,2,2-trifluoroacetate
PubChem CID15144815
Molecular FormulaC14H14F3NO2
Molecular Weight285.27 g/mol
Exact Mass285.10
IUPAC Name1-benzyl-2,3-dihydropyridin-1-ium;2,2,2-trifluoroacetate
SMILESC1=CCC[N+](Cc2ccccc2)=C1.O=C([O-])C(F)(F)F
InChIInChI=1S/C12H14N.C2HF3O2/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;3-2(4,5)1(6)7/h1-5,7-9H,6,10-11H2;(H,6,7)/q+1;/p-1
InChIKeyNMSHADNVAMFFJC-UHFFFAOYSA-M
XLogP1.53
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 51.53
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

5-methylidene-1-(4-phenylbutyl)-3,4-dihydro-2H-pyridin-1-ium;2,2,2-trifluoroacetate
CID 168294003
1-Benzyl-5-methyl-2,3-dihydropyridin-1-ium;2,2,2-trifluoroacetate
CID 11243495
1-Benzyl-5-ethyl-2,3-dihydropyridin-1-ium;2,2,2-trifluoroacetate
CID 11438383
1-Benzyl-1,2,5,6-tetrahydropyridinium trifluoroacetate
CID 129748317
Benzyl(trimethyl)azanium;2,2,2-trifluoroacetate
CID 21902828
Benzyl(triethyl)azanium;2,2,2-trifluoroacetate
CID 22399837
(Dibenzylamino) 2,2,2-trifluoroacetate
CID 57038563
(1-Benzylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate
CID 57468110
2,2-difluoro-3-[methyl(phenylmethyl)amino]Propanoic acid methyl ester
CID 57709543
(1-benzyl-3,6-dihydro-2H-pyridin-4-yl) 2,2,2-trifluoroacetate
CID 68454399
(2S)-1-methyl-2-(2-phenylethyl)-2,3-dihydropyridin-1-ium;2,2,2-trifluoroacetate
CID 70119347
N,N-dimethyl-1-phenylmethanamine;2,2,2-trifluoroacetic acid
CID 86157274

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2,3-dihydropyridin-1-ium;2,2,2-trifluoroacetate?
The IUPAC name of 1-benzyl-2,3-dihydropyridin-1-ium;2,2,2-trifluoroacetate (CID 15144815) is 1-benzyl-2,3-dihydropyridin-1-ium;2,2,2-trifluoroacetate.
What is the SMILES notation for 1-benzyl-2,3-dihydropyridin-1-ium;2,2,2-trifluoroacetate?
The canonical SMILES for 1-benzyl-2,3-dihydropyridin-1-ium;2,2,2-trifluoroacetate is C1=CCC[N+](Cc2ccccc2)=C1.O=C([O-])C(F)(F)F.
What is the InChIKey of 1-benzyl-2,3-dihydropyridin-1-ium;2,2,2-trifluoroacetate?
The InChIKey is NMSHADNVAMFFJC-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H14N.C2HF3O2/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;3-2(4,5)1(6)7/h1-5,7-9H,6,10-11H2;(H,6,7)/q+1;/p-1.
What are the key properties of 1-benzyl-2,3-dihydropyridin-1-ium;2,2,2-trifluoroacetate?
1-benzyl-2,3-dihydropyridin-1-ium;2,2,2-trifluoroacetate has a molecular weight of 285.27 g/mol, XLogP of 1.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2,3-dihydropyridin-1-ium;2,2,2-trifluoroacetate is sourced from PubChem (CID 15144815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).