1-benzylpiperidin-1-ium;2,2,2-trifluoroacetate

C14H18F3NO2 — CID 87362972

IUPAC1-benzylpiperidin-1-ium;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.c1ccc(C[NH+]2CCCCC2)cc1
InChIInChI=1S/C12H17N.C2HF3O2/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;3-2(4,5)1(6)7/h1,3-4,7-8H,2,5-6,9-11H2;(H,6,7)
InChIKeyVXQDWFKPUQMQHD-UHFFFAOYSA-N
MW289.30 g/mol
LogP0.55
Rot. Bonds2

About 1-benzylpiperidin-1-ium;2,2,2-trifluoroacetate

1-benzylpiperidin-1-ium;2,2,2-trifluoroacetate (PubChem CID 87362972) has the molecular formula C14H18F3NO2 and a molecular weight of 289.30 g/mol. Its IUPAC name is 1-benzylpiperidin-1-ium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1-benzylpiperidin-1-ium;2,2,2-trifluoroacetate
PubChem CID87362972
Molecular FormulaC14H18F3NO2
Molecular Weight289.30 g/mol
Exact Mass289.13
IUPAC Name1-benzylpiperidin-1-ium;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.c1ccc(C[NH+]2CCCCC2)cc1
InChIInChI=1S/C12H17N.C2HF3O2/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;3-2(4,5)1(6)7/h1,3-4,7-8H,2,5-6,9-11H2;(H,6,7)
InChIKeyVXQDWFKPUQMQHD-UHFFFAOYSA-N
XLogP0.55
TPSA44.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-benzyl-4-(2-piperidin-1-ium-1-ylethyl)piperazine-1,4-diium
CID 7436888
phenylphosphanium;2,2,2-trifluoroacetate
CID 162300055
1-benzyl-4-phenylpiperidin-1-ium-4-carboxylate
CID 3540954
3-(4-benzylpiperazine-1,4-diium-1-yl)propanoic acid dichloride
CID 44661832
2-[4-(pyrrolidin-1-ium-1-ylmethyl)phenoxy]acetate
CID 7446902
1-benzyl-1,4-diazepane-1,4-diium
CID 6930998
1,3-dibenzyl-1,3-diazinane-1,3-diium-2-carboxylate
CID 7282847
N-[(4-benzylmorpholin-4-ium-2-yl)methyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide;2,2,2-trifluoroacetate
CID 87352971
1-benzyl-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium
CID 6939615
(4-benzylpiperazin-4-ium-1-yl)-cyclobutylmethanone
CID 7441438
[2-[(E)-[3-[(E)-(2-(10B)boronophenyl)methylideneamino]oxy-4-(piperidin-1-ium-1-ylmethyl)phenoxy]iminomethyl]phenyl](10B)boronic acid;2,2,2-trifluoroacetate
CID 11093307
[1-(1-benzylpiperidin-1-ium-4-yl)piperidin-3-yl]-piperidin-1-ylmethanone;2-hydroxy-2-oxoacetate
CID 44661611

Frequently Asked Questions

What is the IUPAC name of 1-benzylpiperidin-1-ium;2,2,2-trifluoroacetate?
The IUPAC name of 1-benzylpiperidin-1-ium;2,2,2-trifluoroacetate (CID 87362972) is 1-benzylpiperidin-1-ium;2,2,2-trifluoroacetate.
What is the SMILES notation for 1-benzylpiperidin-1-ium;2,2,2-trifluoroacetate?
The canonical SMILES for 1-benzylpiperidin-1-ium;2,2,2-trifluoroacetate is O=C([O-])C(F)(F)F.c1ccc(C[NH+]2CCCCC2)cc1.
What is the InChIKey of 1-benzylpiperidin-1-ium;2,2,2-trifluoroacetate?
The InChIKey is VXQDWFKPUQMQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N.C2HF3O2/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;3-2(4,5)1(6)7/h1,3-4,7-8H,2,5-6,9-11H2;(H,6,7).
What are the key properties of 1-benzylpiperidin-1-ium;2,2,2-trifluoroacetate?
1-benzylpiperidin-1-ium;2,2,2-trifluoroacetate has a molecular weight of 289.30 g/mol, XLogP of 0.55, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylpiperidin-1-ium;2,2,2-trifluoroacetate is sourced from PubChem (CID 87362972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).