2-(3,4,5-trifluorophenyl)piperidine-4-carboxylic acid;hydrochloride

C12H13ClF3NO2 — CID 140555388

IUPAC2-(3,4,5-trifluorophenyl)piperidine-4-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CCNC(c2cc(F)c(F)c(F)c2)C1
InChIInChI=1S/C12H12F3NO2.ClH/c13-8-3-7(4-9(14)11(8)15)10-5-6(12(17)18)1-2-16-10;/h3-4,6,10,16H,1-2,5H2,(H,17,18);1H
InChIKeyBMRXXPUVSFDWFX-UHFFFAOYSA-N
MW295.69 g/mol
LogP2.65
Rot. Bonds2

About 2-(3,4,5-trifluorophenyl)piperidine-4-carboxylic acid;hydrochloride

2-(3,4,5-trifluorophenyl)piperidine-4-carboxylic acid;hydrochloride (PubChem CID 140555388) has the molecular formula C12H13ClF3NO2 and a molecular weight of 295.69 g/mol. Its IUPAC name is 2-(3,4,5-trifluorophenyl)piperidine-4-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name2-(3,4,5-trifluorophenyl)piperidine-4-carboxylic acid;hydrochloride
PubChem CID140555388
Molecular FormulaC12H13ClF3NO2
Molecular Weight295.69 g/mol
Exact Mass295.06
IUPAC Name2-(3,4,5-trifluorophenyl)piperidine-4-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CCNC(c2cc(F)c(F)c(F)c2)C1
InChIInChI=1S/C12H12F3NO2.ClH/c13-8-3-7(4-9(14)11(8)15)10-5-6(12(17)18)1-2-16-10;/h3-4,6,10,16H,1-2,5H2,(H,17,18);1H
InChIKeyBMRXXPUVSFDWFX-UHFFFAOYSA-N
XLogP2.65
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.69
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4,5-trifluorophenyl)piperidine-4-carboxylic acid;hydrochloride?
The IUPAC name of 2-(3,4,5-trifluorophenyl)piperidine-4-carboxylic acid;hydrochloride (CID 140555388) is 2-(3,4,5-trifluorophenyl)piperidine-4-carboxylic acid;hydrochloride.
What is the SMILES notation for 2-(3,4,5-trifluorophenyl)piperidine-4-carboxylic acid;hydrochloride?
The canonical SMILES for 2-(3,4,5-trifluorophenyl)piperidine-4-carboxylic acid;hydrochloride is Cl.O=C(O)C1CCNC(c2cc(F)c(F)c(F)c2)C1.
What is the InChIKey of 2-(3,4,5-trifluorophenyl)piperidine-4-carboxylic acid;hydrochloride?
The InChIKey is BMRXXPUVSFDWFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO2.ClH/c13-8-3-7(4-9(14)11(8)15)10-5-6(12(17)18)1-2-16-10;/h3-4,6,10,16H,1-2,5H2,(H,17,18);1H.
What are the key properties of 2-(3,4,5-trifluorophenyl)piperidine-4-carboxylic acid;hydrochloride?
2-(3,4,5-trifluorophenyl)piperidine-4-carboxylic acid;hydrochloride has a molecular weight of 295.69 g/mol, XLogP of 2.65, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,5-trifluorophenyl)piperidine-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 140555388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).