2-[3,5-difluoro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid;hydrochloride

C13H13ClF5NO2 — CID 140555412

IUPAC2-[3,5-difluoro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CCNC(c2cc(F)c(C(F)(F)F)c(F)c2)C1
InChIInChI=1S/C13H12F5NO2.ClH/c14-8-3-7(4-9(15)11(8)13(16,17)18)10-5-6(12(20)21)1-2-19-10;/h3-4,6,10,19H,1-2,5H2,(H,20,21);1H
InChIKeyASOWXXFLZDHVGE-UHFFFAOYSA-N
MW345.70 g/mol
LogP3.53
Rot. Bonds2

About 2-[3,5-difluoro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid;hydrochloride

2-[3,5-difluoro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid;hydrochloride (PubChem CID 140555412) has the molecular formula C13H13ClF5NO2 and a molecular weight of 345.70 g/mol. Its IUPAC name is 2-[3,5-difluoro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name2-[3,5-difluoro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid;hydrochloride
PubChem CID140555412
Molecular FormulaC13H13ClF5NO2
Molecular Weight345.70 g/mol
Exact Mass345.06
IUPAC Name2-[3,5-difluoro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CCNC(c2cc(F)c(C(F)(F)F)c(F)c2)C1
InChIInChI=1S/C13H12F5NO2.ClH/c14-8-3-7(4-9(15)11(8)13(16,17)18)10-5-6(12(20)21)1-2-19-10;/h3-4,6,10,19H,1-2,5H2,(H,20,21);1H
InChIKeyASOWXXFLZDHVGE-UHFFFAOYSA-N
XLogP3.53
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.70
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-[3,5-difluoro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-difluoro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid;hydrochloride?
The IUPAC name of 2-[3,5-difluoro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid;hydrochloride (CID 140555412) is 2-[3,5-difluoro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid;hydrochloride.
What is the SMILES notation for 2-[3,5-difluoro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid;hydrochloride?
The canonical SMILES for 2-[3,5-difluoro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid;hydrochloride is Cl.O=C(O)C1CCNC(c2cc(F)c(C(F)(F)F)c(F)c2)C1.
What is the InChIKey of 2-[3,5-difluoro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid;hydrochloride?
The InChIKey is ASOWXXFLZDHVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F5NO2.ClH/c14-8-3-7(4-9(15)11(8)13(16,17)18)10-5-6(12(20)21)1-2-19-10;/h3-4,6,10,19H,1-2,5H2,(H,20,21);1H.
What are the key properties of 2-[3,5-difluoro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid;hydrochloride?
2-[3,5-difluoro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid;hydrochloride has a molecular weight of 345.70 g/mol, XLogP of 3.53, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-difluoro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 140555412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).