3-(2-bromoethyl)-1-[2-fluoro-4-(trifluoromethyl)phenyl]piperidine

C14H16BrF4N — CID 107304136

IUPAC3-(2-bromoethyl)-1-[2-fluoro-4-(trifluoromethyl)phenyl]piperidine
SMILESFc1cc(C(F)(F)F)ccc1N1CCCC(CCBr)C1
InChIInChI=1S/C14H16BrF4N/c15-6-5-10-2-1-7-20(9-10)13-4-3-11(8-12(13)16)14(17,18)19/h3-4,8,10H,1-2,5-7,9H2
InChIKeyHXBQQBGLBWTCAS-UHFFFAOYSA-N
MW354.19 g/mol
LogP4.85
Rot. Bonds3

About 3-(2-bromoethyl)-1-[2-fluoro-4-(trifluoromethyl)phenyl]piperidine

3-(2-bromoethyl)-1-[2-fluoro-4-(trifluoromethyl)phenyl]piperidine (PubChem CID 107304136) has the molecular formula C14H16BrF4N and a molecular weight of 354.19 g/mol. Its IUPAC name is 3-(2-bromoethyl)-1-[2-fluoro-4-(trifluoromethyl)phenyl]piperidine.

Molecular Properties

Compound Name3-(2-bromoethyl)-1-[2-fluoro-4-(trifluoromethyl)phenyl]piperidine
PubChem CID107304136
Molecular FormulaC14H16BrF4N
Molecular Weight354.19 g/mol
Exact Mass353.04
IUPAC Name3-(2-bromoethyl)-1-[2-fluoro-4-(trifluoromethyl)phenyl]piperidine
SMILESFc1cc(C(F)(F)F)ccc1N1CCCC(CCBr)C1
InChIInChI=1S/C14H16BrF4N/c15-6-5-10-2-1-7-20(9-10)13-4-3-11(8-12(13)16)14(17,18)19/h3-4,8,10H,1-2,5-7,9H2
InChIKeyHXBQQBGLBWTCAS-UHFFFAOYSA-N
XLogP4.85
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.19
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(chloromethyl)-1-[2-fluoro-4-(trifluoromethyl)phenyl]piperidine
CID 107304073
3-(bromomethyl)-1-[2-bromo-4-(trifluoromethyl)phenyl]piperidine
CID 113326063
2-[1-[2-(aminomethyl)-4-(trifluoromethyl)phenyl]piperidin-3-yl]ethanol
CID 107227070
3-(2-bromoethyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine
CID 114800769
2-(bromomethyl)-1-[2-fluoro-4-(trifluoromethyl)phenyl]piperidine
CID 107304128
3-ethyl-1-[2-fluoro-4-(trifluoromethyl)phenyl]piperidin-4-amine
CID 107303833
2-(3-ethylpiperidin-1-yl)-5-(trifluoromethyl)benzoic acid
CID 63514146
2-(3-chloropropyl)-1-[2-fluoro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 107304083
2-[1-[2-fluoro-4-(trifluoromethyl)phenyl]piperidin-2-yl]-N-methylethanamine
CID 107303791
2-(3-bromopropyl)-1-[2-bromo-4-(trifluoromethyl)phenyl]pyrrolidine
CID 115512327
2-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]ethanamine
CID 63761657
2-(3-ethylpiperidin-1-yl)-5-(trifluoromethyl)benzenecarboximidamide
CID 43584579

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromoethyl)-1-[2-fluoro-4-(trifluoromethyl)phenyl]piperidine?
The IUPAC name of 3-(2-bromoethyl)-1-[2-fluoro-4-(trifluoromethyl)phenyl]piperidine (CID 107304136) is 3-(2-bromoethyl)-1-[2-fluoro-4-(trifluoromethyl)phenyl]piperidine.
What is the SMILES notation for 3-(2-bromoethyl)-1-[2-fluoro-4-(trifluoromethyl)phenyl]piperidine?
The canonical SMILES for 3-(2-bromoethyl)-1-[2-fluoro-4-(trifluoromethyl)phenyl]piperidine is Fc1cc(C(F)(F)F)ccc1N1CCCC(CCBr)C1.
What is the InChIKey of 3-(2-bromoethyl)-1-[2-fluoro-4-(trifluoromethyl)phenyl]piperidine?
The InChIKey is HXBQQBGLBWTCAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrF4N/c15-6-5-10-2-1-7-20(9-10)13-4-3-11(8-12(13)16)14(17,18)19/h3-4,8,10H,1-2,5-7,9H2.
What are the key properties of 3-(2-bromoethyl)-1-[2-fluoro-4-(trifluoromethyl)phenyl]piperidine?
3-(2-bromoethyl)-1-[2-fluoro-4-(trifluoromethyl)phenyl]piperidine has a molecular weight of 354.19 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoethyl)-1-[2-fluoro-4-(trifluoromethyl)phenyl]piperidine is sourced from PubChem (CID 107304136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).