2-(1-acetyl-3,3-difluoropiperidin-4-yl)oxy-5-bromobenzonitrile

C14H13BrF2N2O2 — CID 118980041

IUPAC2-(1-acetyl-3,3-difluoropiperidin-4-yl)oxy-5-bromobenzonitrile
SMILESCC(=O)N1CCC(Oc2ccc(Br)cc2C#N)C(F)(F)C1
InChIInChI=1S/C14H13BrF2N2O2/c1-9(20)19-5-4-13(14(16,17)8-19)21-12-3-2-11(15)6-10(12)7-18/h2-3,6,13H,4-5,8H2,1H3
InChIKeySTGKXKPTWPHLKW-UHFFFAOYSA-N
MW359.17 g/mol
LogP2.96
Rot. Bonds2

About 2-(1-acetyl-3,3-difluoropiperidin-4-yl)oxy-5-bromobenzonitrile

2-(1-acetyl-3,3-difluoropiperidin-4-yl)oxy-5-bromobenzonitrile (PubChem CID 118980041) has the molecular formula C14H13BrF2N2O2 and a molecular weight of 359.17 g/mol. Its IUPAC name is 2-(1-acetyl-3,3-difluoropiperidin-4-yl)oxy-5-bromobenzonitrile.

Molecular Properties

Compound Name2-(1-acetyl-3,3-difluoropiperidin-4-yl)oxy-5-bromobenzonitrile
PubChem CID118980041
Molecular FormulaC14H13BrF2N2O2
Molecular Weight359.17 g/mol
Exact Mass358.01
IUPAC Name2-(1-acetyl-3,3-difluoropiperidin-4-yl)oxy-5-bromobenzonitrile
SMILESCC(=O)N1CCC(Oc2ccc(Br)cc2C#N)C(F)(F)C1
InChIInChI=1S/C14H13BrF2N2O2/c1-9(20)19-5-4-13(14(16,17)8-19)21-12-3-2-11(15)6-10(12)7-18/h2-3,6,13H,4-5,8H2,1H3
InChIKeySTGKXKPTWPHLKW-UHFFFAOYSA-N
XLogP2.96
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.17
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(1-acetyl-3,3-difluoropiperidin-4-yl)oxy-5-bromobenzonitrile 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-(4-Bromo-2-methylphenoxy)-1-(4-methylpiperidin-1-yl)ethanone
CID 802978
1-[3-(4-Bromo-2-methyl-phenoxy)propyl]piperidine
CID 71592562
N-[[(3R,4R)-4-(4-bromo-2-methylphenoxy)-3,4-dihydro-2H-chromen-3-yl]methyl]-2,2,2-trifluoro-N-methylacetamide
CID 58752392
4-[4-Bromo-2-(trifluoromethyl)phenoxy]piperidine
CID 65484605
Tert-butyl 4-(2-(4-bromo-2-(trifluoromethyl)phenoxy)ethyl)piperidine-1-carboxylate
CID 67294273
1-[4-(5-Bromo-2,3-dihydro-benzofuran-2-yl)-piperidin-1-yl]-2,2,2-trifluoro-ethanone
CID 86674887
5-Bromo-2-((1-(2-fluoro-2-methylpropyl)piperidin-4-yl)methoxy)benzonitrile
CID 90017625
5-Bromo-2-((1-(2-ethyl-2-fluorobutyl)piperidin-4-yl)methoxy)benzonitrile
CID 90018816
Tert-butyl 4-[1-[4-bromo-2-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboxylate
CID 117899968
Tert-butyl 4-[[4-bromo-2-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate
CID 117913974
(3S,4R)-4-(4-bromo-2-cyanophenoxy)-3-fluoropiperidine-1-carboxylic acid
CID 118167681
(3R,4S)-4-(4-bromo-2-cyanophenoxy)-3-fluoropiperidine-1-carboxylic acid
CID 118167838

Frequently Asked Questions

What is the IUPAC name of 2-(1-acetyl-3,3-difluoropiperidin-4-yl)oxy-5-bromobenzonitrile?
The IUPAC name of 2-(1-acetyl-3,3-difluoropiperidin-4-yl)oxy-5-bromobenzonitrile (CID 118980041) is 2-(1-acetyl-3,3-difluoropiperidin-4-yl)oxy-5-bromobenzonitrile.
What is the SMILES notation for 2-(1-acetyl-3,3-difluoropiperidin-4-yl)oxy-5-bromobenzonitrile?
The canonical SMILES for 2-(1-acetyl-3,3-difluoropiperidin-4-yl)oxy-5-bromobenzonitrile is CC(=O)N1CCC(Oc2ccc(Br)cc2C#N)C(F)(F)C1.
What is the InChIKey of 2-(1-acetyl-3,3-difluoropiperidin-4-yl)oxy-5-bromobenzonitrile?
The InChIKey is STGKXKPTWPHLKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrF2N2O2/c1-9(20)19-5-4-13(14(16,17)8-19)21-12-3-2-11(15)6-10(12)7-18/h2-3,6,13H,4-5,8H2,1H3.
What are the key properties of 2-(1-acetyl-3,3-difluoropiperidin-4-yl)oxy-5-bromobenzonitrile?
2-(1-acetyl-3,3-difluoropiperidin-4-yl)oxy-5-bromobenzonitrile has a molecular weight of 359.17 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-acetyl-3,3-difluoropiperidin-4-yl)oxy-5-bromobenzonitrile is sourced from PubChem (CID 118980041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).