2-[5-bromo-4-[2-(trifluoromethyl)phenoxy]piperidin-3-yl]-1,3-thiazole

C15H14BrF3N2OS — CID 69117613

IUPAC2-[5-bromo-4-[2-(trifluoromethyl)phenoxy]piperidin-3-yl]-1,3-thiazole
SMILESFC(F)(F)c1ccccc1OC1C(Br)CNCC1c1nccs1
InChIInChI=1S/C15H14BrF3N2OS/c16-11-8-20-7-9(14-21-5-6-23-14)13(11)22-12-4-2-1-3-10(12)15(17,18)19/h1-6,9,11,13,20H,7-8H2
InChIKeyJHROOBNZAGYULF-UHFFFAOYSA-N
MW407.26 g/mol
LogP4.06
Rot. Bonds3

About 2-[5-bromo-4-[2-(trifluoromethyl)phenoxy]piperidin-3-yl]-1,3-thiazole

2-[5-bromo-4-[2-(trifluoromethyl)phenoxy]piperidin-3-yl]-1,3-thiazole (PubChem CID 69117613) has the molecular formula C15H14BrF3N2OS and a molecular weight of 407.26 g/mol. Its IUPAC name is 2-[5-bromo-4-[2-(trifluoromethyl)phenoxy]piperidin-3-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-[5-bromo-4-[2-(trifluoromethyl)phenoxy]piperidin-3-yl]-1,3-thiazole
PubChem CID69117613
Molecular FormulaC15H14BrF3N2OS
Molecular Weight407.26 g/mol
Exact Mass406.00
IUPAC Name2-[5-bromo-4-[2-(trifluoromethyl)phenoxy]piperidin-3-yl]-1,3-thiazole
SMILESFC(F)(F)c1ccccc1OC1C(Br)CNCC1c1nccs1
InChIInChI=1S/C15H14BrF3N2OS/c16-11-8-20-7-9(14-21-5-6-23-14)13(11)22-12-4-2-1-3-10(12)15(17,18)19/h1-6,9,11,13,20H,7-8H2
InChIKeyJHROOBNZAGYULF-UHFFFAOYSA-N
XLogP4.06
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.26
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-4-[2-(trifluoromethyl)phenoxy]piperidin-3-yl]-1,3-thiazole?
The IUPAC name of 2-[5-bromo-4-[2-(trifluoromethyl)phenoxy]piperidin-3-yl]-1,3-thiazole (CID 69117613) is 2-[5-bromo-4-[2-(trifluoromethyl)phenoxy]piperidin-3-yl]-1,3-thiazole.
What is the SMILES notation for 2-[5-bromo-4-[2-(trifluoromethyl)phenoxy]piperidin-3-yl]-1,3-thiazole?
The canonical SMILES for 2-[5-bromo-4-[2-(trifluoromethyl)phenoxy]piperidin-3-yl]-1,3-thiazole is FC(F)(F)c1ccccc1OC1C(Br)CNCC1c1nccs1.
What is the InChIKey of 2-[5-bromo-4-[2-(trifluoromethyl)phenoxy]piperidin-3-yl]-1,3-thiazole?
The InChIKey is JHROOBNZAGYULF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrF3N2OS/c16-11-8-20-7-9(14-21-5-6-23-14)13(11)22-12-4-2-1-3-10(12)15(17,18)19/h1-6,9,11,13,20H,7-8H2.
What are the key properties of 2-[5-bromo-4-[2-(trifluoromethyl)phenoxy]piperidin-3-yl]-1,3-thiazole?
2-[5-bromo-4-[2-(trifluoromethyl)phenoxy]piperidin-3-yl]-1,3-thiazole has a molecular weight of 407.26 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-4-[2-(trifluoromethyl)phenoxy]piperidin-3-yl]-1,3-thiazole is sourced from PubChem (CID 69117613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).