4-[(4-chlorophenyl)methyl]piperidin-1-ium;2,2,2-trifluoroacetate

C14H17ClF3NO2 — CID 22379110

IUPAC4-[(4-chlorophenyl)methyl]piperidin-1-ium;2,2,2-trifluoroacetate
SMILESClc1ccc(CC2CC[NH2+]CC2)cc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C12H16ClN.C2HF3O2/c13-12-3-1-10(2-4-12)9-11-5-7-14-8-6-11;3-2(4,5)1(6)7/h1-4,11,14H,5-9H2;(H,6,7)
InChIKeyQBZXYHGGAANTKP-UHFFFAOYSA-N
MW323.74 g/mol
LogP1.15
Rot. Bonds2

About 4-[(4-chlorophenyl)methyl]piperidin-1-ium;2,2,2-trifluoroacetate

4-[(4-chlorophenyl)methyl]piperidin-1-ium;2,2,2-trifluoroacetate (PubChem CID 22379110) has the molecular formula C14H17ClF3NO2 and a molecular weight of 323.74 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl]piperidin-1-ium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl]piperidin-1-ium;2,2,2-trifluoroacetate
PubChem CID22379110
Molecular FormulaC14H17ClF3NO2
Molecular Weight323.74 g/mol
Exact Mass323.09
IUPAC Name4-[(4-chlorophenyl)methyl]piperidin-1-ium;2,2,2-trifluoroacetate
SMILESClc1ccc(CC2CC[NH2+]CC2)cc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C12H16ClN.C2HF3O2/c13-12-3-1-10(2-4-12)9-11-5-7-14-8-6-11;3-2(4,5)1(6)7/h1-4,11,14H,5-9H2;(H,6,7)
InChIKeyQBZXYHGGAANTKP-UHFFFAOYSA-N
XLogP1.15
TPSA56.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.74
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methyl]piperidin-1-ium;2,2,2-trifluoroacetate?
The IUPAC name of 4-[(4-chlorophenyl)methyl]piperidin-1-ium;2,2,2-trifluoroacetate (CID 22379110) is 4-[(4-chlorophenyl)methyl]piperidin-1-ium;2,2,2-trifluoroacetate.
What is the SMILES notation for 4-[(4-chlorophenyl)methyl]piperidin-1-ium;2,2,2-trifluoroacetate?
The canonical SMILES for 4-[(4-chlorophenyl)methyl]piperidin-1-ium;2,2,2-trifluoroacetate is Clc1ccc(CC2CC[NH2+]CC2)cc1.O=C([O-])C(F)(F)F.
What is the InChIKey of 4-[(4-chlorophenyl)methyl]piperidin-1-ium;2,2,2-trifluoroacetate?
The InChIKey is QBZXYHGGAANTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN.C2HF3O2/c13-12-3-1-10(2-4-12)9-11-5-7-14-8-6-11;3-2(4,5)1(6)7/h1-4,11,14H,5-9H2;(H,6,7).
What are the key properties of 4-[(4-chlorophenyl)methyl]piperidin-1-ium;2,2,2-trifluoroacetate?
4-[(4-chlorophenyl)methyl]piperidin-1-ium;2,2,2-trifluoroacetate has a molecular weight of 323.74 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methyl]piperidin-1-ium;2,2,2-trifluoroacetate is sourced from PubChem (CID 22379110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).