2-benzyl-1-[4-[2-(trifluoromethyl)phenoxy]butyl]piperidine;hydrobromide

C23H29BrF3NO — CID 18621592

IUPAC2-benzyl-1-[4-[2-(trifluoromethyl)phenoxy]butyl]piperidine;hydrobromide
SMILESBr.FC(F)(F)c1ccccc1OCCCCN1CCCCC1Cc1ccccc1
InChIInChI=1S/C23H28F3NO.BrH/c24-23(25,26)21-13-4-5-14-22(21)28-17-9-8-16-27-15-7-6-12-20(27)18-19-10-2-1-3-11-19;/h1-5,10-11,13-14,20H,6-9,12,15-18H2;1H
InChIKeyDYRFIKBKMHSGFU-UHFFFAOYSA-N
MW472.39 g/mol
LogP6.54
Rot. Bonds8

About 2-benzyl-1-[4-[2-(trifluoromethyl)phenoxy]butyl]piperidine;hydrobromide

2-benzyl-1-[4-[2-(trifluoromethyl)phenoxy]butyl]piperidine;hydrobromide (PubChem CID 18621592) has the molecular formula C23H29BrF3NO and a molecular weight of 472.39 g/mol. Its IUPAC name is 2-benzyl-1-[4-[2-(trifluoromethyl)phenoxy]butyl]piperidine;hydrobromide.

Molecular Properties

Compound Name2-benzyl-1-[4-[2-(trifluoromethyl)phenoxy]butyl]piperidine;hydrobromide
PubChem CID18621592
Molecular FormulaC23H29BrF3NO
Molecular Weight472.39 g/mol
Exact Mass471.14
IUPAC Name2-benzyl-1-[4-[2-(trifluoromethyl)phenoxy]butyl]piperidine;hydrobromide
SMILESBr.FC(F)(F)c1ccccc1OCCCCN1CCCCC1Cc1ccccc1
InChIInChI=1S/C23H28F3NO.BrH/c24-23(25,26)21-13-4-5-14-22(21)28-17-9-8-16-27-15-7-6-12-20(27)18-19-10-2-1-3-11-19;/h1-5,10-11,13-14,20H,6-9,12,15-18H2;1H
InChIKeyDYRFIKBKMHSGFU-UHFFFAOYSA-N
XLogP6.54
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.39
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-benzyl-1-[4-[2-(trifluoromethyl)phenoxy]butyl]piperidine;hydrobromide with MolForge

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

Launch Full Analysis

Related Compounds

2,2,2-trifluoroacetic acid;[(2S)-1-[3-[2-(trifluoromethyl)phenoxy]propyl]pyrrolidin-2-yl]methanol
CID 174697485
2-benzyl-1-[4-[3-(trifluoromethyl)phenyl]butyl]piperidine
CID 56999999
5-(2-benzylpiperidin-1-yl)pentanoic acid
CID 18621474
(2S)-2-benzyl-1-propylpiperidine
CID 97355928
3-[(2R)-2-benzylpiperidin-1-yl]propanoic acid
CID 97214231
1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-ol
CID 110910733
2-benzyl-1-(cyclohexylmethyl)piperidine
CID 71326049
1-[4-(2-tert-butylphenoxy)butyl]piperidine
CID 2057725
2-[1-[2-[2-(trifluoromethyl)phenoxy]ethyl]azepan-4-yl]acetic acid;hydrochloride
CID 120953649
2-methyl-1-[6-(2-methylphenoxy)hexyl]piperidine
CID 16616246
2-[2-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]phenyl]acetic acid
CID 54464897
[(2S)-1-(11-phenoxyundecyl)pyrrolidin-2-yl]methanol
CID 14517943

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-[4-[2-(trifluoromethyl)phenoxy]butyl]piperidine;hydrobromide?
The IUPAC name of 2-benzyl-1-[4-[2-(trifluoromethyl)phenoxy]butyl]piperidine;hydrobromide (CID 18621592) is 2-benzyl-1-[4-[2-(trifluoromethyl)phenoxy]butyl]piperidine;hydrobromide.
What is the SMILES notation for 2-benzyl-1-[4-[2-(trifluoromethyl)phenoxy]butyl]piperidine;hydrobromide?
The canonical SMILES for 2-benzyl-1-[4-[2-(trifluoromethyl)phenoxy]butyl]piperidine;hydrobromide is Br.FC(F)(F)c1ccccc1OCCCCN1CCCCC1Cc1ccccc1.
What is the InChIKey of 2-benzyl-1-[4-[2-(trifluoromethyl)phenoxy]butyl]piperidine;hydrobromide?
The InChIKey is DYRFIKBKMHSGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3NO.BrH/c24-23(25,26)21-13-4-5-14-22(21)28-17-9-8-16-27-15-7-6-12-20(27)18-19-10-2-1-3-11-19;/h1-5,10-11,13-14,20H,6-9,12,15-18H2;1H.
What are the key properties of 2-benzyl-1-[4-[2-(trifluoromethyl)phenoxy]butyl]piperidine;hydrobromide?
2-benzyl-1-[4-[2-(trifluoromethyl)phenoxy]butyl]piperidine;hydrobromide has a molecular weight of 472.39 g/mol, XLogP of 6.54, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-[4-[2-(trifluoromethyl)phenoxy]butyl]piperidine;hydrobromide is sourced from PubChem (CID 18621592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).