2-[4-(3-bromophenoxy)piperidin-1-yl]-2-oxo-N-(2,2,2-trifluoroethyl)acetamide

C15H16BrF3N2O3 — CID 99792845

IUPAC2-[4-(3-bromophenoxy)piperidin-1-yl]-2-oxo-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(NCC(F)(F)F)C(=O)N1CCC(Oc2cccc(Br)c2)CC1
InChIInChI=1S/C15H16BrF3N2O3/c16-10-2-1-3-12(8-10)24-11-4-6-21(7-5-11)14(23)13(22)20-9-15(17,18)19/h1-3,8,11H,4-7,9H2,(H,20,22)
InChIKeyDXWOZCLPJGUARW-UHFFFAOYSA-N
MW409.20 g/mol
LogP2.50
Rot. Bonds3

About 2-[4-(3-bromophenoxy)piperidin-1-yl]-2-oxo-N-(2,2,2-trifluoroethyl)acetamide

2-[4-(3-bromophenoxy)piperidin-1-yl]-2-oxo-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 99792845) has the molecular formula C15H16BrF3N2O3 and a molecular weight of 409.20 g/mol. Its IUPAC name is 2-[4-(3-bromophenoxy)piperidin-1-yl]-2-oxo-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[4-(3-bromophenoxy)piperidin-1-yl]-2-oxo-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID99792845
Molecular FormulaC15H16BrF3N2O3
Molecular Weight409.20 g/mol
Exact Mass408.03
IUPAC Name2-[4-(3-bromophenoxy)piperidin-1-yl]-2-oxo-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(NCC(F)(F)F)C(=O)N1CCC(Oc2cccc(Br)c2)CC1
InChIInChI=1S/C15H16BrF3N2O3/c16-10-2-1-3-12(8-10)24-11-4-6-21(7-5-11)14(23)13(22)20-9-15(17,18)19/h1-3,8,11H,4-7,9H2,(H,20,22)
InChIKeyDXWOZCLPJGUARW-UHFFFAOYSA-N
XLogP2.50
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.20
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[4-(3-bromophenoxy)piperidin-1-yl]-3-methyl-5-oxopentanoic acid
CID 132972568
1-[2-[4-(3-bromophenoxy)piperidin-1-yl]-2-oxoethyl]cyclobutane-1-carboxylic acid
CID 120551558
2-[4-(3-bromophenoxy)piperidine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 120977419
5-[4-(3-bromophenoxy)piperidine-1-carbonyl]furan-2-carboxylic acid
CID 120551559
2-(3-cyclopentyloxyanilino)-N-(2,2,2-trifluoroethyl)acetamide
CID 37231584
1-[4-[3-(trifluoromethoxy)phenoxy]piperidin-1-yl]propan-1-one
CID 145486092
2-amino-1-[4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]ethanone
CID 66591548
methyl N-[2-[4-(3-fluorophenoxy)piperidin-1-yl]-2-oxoethyl]carbamate
CID 70728293
methyl N-[2-[4-(3-methylphenoxy)piperidin-1-yl]-2-oxoethyl]carbamate
CID 70757574
3-(3-bromophenoxy)-9-methyl-9-azabicyclo[3.3.1]nonane;2,2,2-trifluoroacetic acid
CID 66840236
3-(3-bromophenoxy)-N-prop-2-ynylazetidine-1-carboxamide
CID 15053449
2-pyridin-3-yl-1-[4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]ethanone
CID 70736464

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-bromophenoxy)piperidin-1-yl]-2-oxo-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[4-(3-bromophenoxy)piperidin-1-yl]-2-oxo-N-(2,2,2-trifluoroethyl)acetamide (CID 99792845) is 2-[4-(3-bromophenoxy)piperidin-1-yl]-2-oxo-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[4-(3-bromophenoxy)piperidin-1-yl]-2-oxo-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[4-(3-bromophenoxy)piperidin-1-yl]-2-oxo-N-(2,2,2-trifluoroethyl)acetamide is O=C(NCC(F)(F)F)C(=O)N1CCC(Oc2cccc(Br)c2)CC1.
What is the InChIKey of 2-[4-(3-bromophenoxy)piperidin-1-yl]-2-oxo-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is DXWOZCLPJGUARW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrF3N2O3/c16-10-2-1-3-12(8-10)24-11-4-6-21(7-5-11)14(23)13(22)20-9-15(17,18)19/h1-3,8,11H,4-7,9H2,(H,20,22).
What are the key properties of 2-[4-(3-bromophenoxy)piperidin-1-yl]-2-oxo-N-(2,2,2-trifluoroethyl)acetamide?
2-[4-(3-bromophenoxy)piperidin-1-yl]-2-oxo-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 409.20 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-bromophenoxy)piperidin-1-yl]-2-oxo-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 99792845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).