2-[2-bromo-5-(trifluoromethyl)phenoxy]-1-(3-methylpiperidin-1-yl)ethanone

C15H17BrF3NO2 — CID 172906936

IUPAC2-[2-bromo-5-(trifluoromethyl)phenoxy]-1-(3-methylpiperidin-1-yl)ethanone
SMILESCC1CCCN(C(=O)COc2cc(C(F)(F)F)ccc2Br)C1
InChIInChI=1S/C15H17BrF3NO2/c1-10-3-2-6-20(8-10)14(21)9-22-13-7-11(15(17,18)19)4-5-12(13)16/h4-5,7,10H,2-3,6,8-9H2,1H3
InChIKeyQVTWZCFDULEMND-UHFFFAOYSA-N
MW380.20 g/mol
LogP4.11
Rot. Bonds3

About 2-[2-bromo-5-(trifluoromethyl)phenoxy]-1-(3-methylpiperidin-1-yl)ethanone

2-[2-bromo-5-(trifluoromethyl)phenoxy]-1-(3-methylpiperidin-1-yl)ethanone (PubChem CID 172906936) has the molecular formula C15H17BrF3NO2 and a molecular weight of 380.20 g/mol. Its IUPAC name is 2-[2-bromo-5-(trifluoromethyl)phenoxy]-1-(3-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[2-bromo-5-(trifluoromethyl)phenoxy]-1-(3-methylpiperidin-1-yl)ethanone
PubChem CID172906936
Molecular FormulaC15H17BrF3NO2
Molecular Weight380.20 g/mol
Exact Mass379.04
IUPAC Name2-[2-bromo-5-(trifluoromethyl)phenoxy]-1-(3-methylpiperidin-1-yl)ethanone
SMILESCC1CCCN(C(=O)COc2cc(C(F)(F)F)ccc2Br)C1
InChIInChI=1S/C15H17BrF3NO2/c1-10-3-2-6-20(8-10)14(21)9-22-13-7-11(15(17,18)19)4-5-12(13)16/h4-5,7,10H,2-3,6,8-9H2,1H3
InChIKeyQVTWZCFDULEMND-UHFFFAOYSA-N
XLogP4.11
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.20
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-[2-bromo-5-(trifluoromethyl)phenoxy]-1-(3-methylpiperidin-1-yl)ethanone 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-[2-bromo-5-(trifluoromethyl)phenoxy]-1-(3-methylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[2-bromo-5-(trifluoromethyl)phenoxy]-1-(3-methylpiperidin-1-yl)ethanone (CID 172906936) is 2-[2-bromo-5-(trifluoromethyl)phenoxy]-1-(3-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[2-bromo-5-(trifluoromethyl)phenoxy]-1-(3-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[2-bromo-5-(trifluoromethyl)phenoxy]-1-(3-methylpiperidin-1-yl)ethanone is CC1CCCN(C(=O)COc2cc(C(F)(F)F)ccc2Br)C1.
What is the InChIKey of 2-[2-bromo-5-(trifluoromethyl)phenoxy]-1-(3-methylpiperidin-1-yl)ethanone?
The InChIKey is QVTWZCFDULEMND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrF3NO2/c1-10-3-2-6-20(8-10)14(21)9-22-13-7-11(15(17,18)19)4-5-12(13)16/h4-5,7,10H,2-3,6,8-9H2,1H3.
What are the key properties of 2-[2-bromo-5-(trifluoromethyl)phenoxy]-1-(3-methylpiperidin-1-yl)ethanone?
2-[2-bromo-5-(trifluoromethyl)phenoxy]-1-(3-methylpiperidin-1-yl)ethanone has a molecular weight of 380.20 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-5-(trifluoromethyl)phenoxy]-1-(3-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 172906936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).