1-(3-bromo-4-cyano-2-fluorophenyl)-4-methylpiperidine-4-carboxylic acid

C14H14BrFN2O2 — CID 107532839

IUPAC1-(3-bromo-4-cyano-2-fluorophenyl)-4-methylpiperidine-4-carboxylic acid
SMILESCC1(C(=O)O)CCN(c2ccc(C#N)c(Br)c2F)CC1
InChIInChI=1S/C14H14BrFN2O2/c1-14(13(19)20)4-6-18(7-5-14)10-3-2-9(8-17)11(15)12(10)16/h2-3H,4-7H2,1H3,(H,19,20)
InChIKeyXUEZUIASJGPSQS-UHFFFAOYSA-N
MW341.18 g/mol
LogP3.15
Rot. Bonds2

About 1-(3-bromo-4-cyano-2-fluorophenyl)-4-methylpiperidine-4-carboxylic acid

1-(3-bromo-4-cyano-2-fluorophenyl)-4-methylpiperidine-4-carboxylic acid (PubChem CID 107532839) has the molecular formula C14H14BrFN2O2 and a molecular weight of 341.18 g/mol. Its IUPAC name is 1-(3-bromo-4-cyano-2-fluorophenyl)-4-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-bromo-4-cyano-2-fluorophenyl)-4-methylpiperidine-4-carboxylic acid
PubChem CID107532839
Molecular FormulaC14H14BrFN2O2
Molecular Weight341.18 g/mol
Exact Mass340.02
IUPAC Name1-(3-bromo-4-cyano-2-fluorophenyl)-4-methylpiperidine-4-carboxylic acid
SMILESCC1(C(=O)O)CCN(c2ccc(C#N)c(Br)c2F)CC1
InChIInChI=1S/C14H14BrFN2O2/c1-14(13(19)20)4-6-18(7-5-14)10-3-2-9(8-17)11(15)12(10)16/h2-3H,4-7H2,1H3,(H,19,20)
InChIKeyXUEZUIASJGPSQS-UHFFFAOYSA-N
XLogP3.15
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.18
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(3-bromo-4-cyano-2-fluorophenyl)-4-methylpiperidine-4-carboxylic acid 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

1-(3-bromo-4-cyano-2-fluorophenyl)-3-propylpyrrolidine-3-carboxylic acid
CID 107532845
1-(3-bromo-4-cyano-2-fluorophenyl)piperidine-4-carboxylic acid
CID 107532773
2-bromo-3-fluoro-4-(4-hydroxypiperidin-1-yl)benzonitrile
CID 107533122
3-[1-(3-bromo-4-cyano-2-fluorophenyl)piperidin-4-yl]propanoic acid
CID 107532828
2-bromo-3-fluoro-4-(1,4-oxazepan-4-yl)benzonitrile
CID 107533633
2-bromo-3-fluoro-4-(3-oxopiperidin-1-yl)benzonitrile
CID 107535741
2-bromo-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-fluorobenzonitrile
CID 107533623
4-(3-aminoazetidin-1-yl)-2-bromo-3-fluorobenzonitrile
CID 107537698
4-(3-aminopyrrolidin-1-yl)-2-bromo-3-fluorobenzonitrile
CID 107537637
2-bromo-3-fluoro-4-[3-(methylamino)pyrrolidin-1-yl]benzonitrile
CID 107537748
2-bromo-3-fluoro-4-(3-oxopiperazin-1-yl)benzonitrile
CID 107533129
1-(3-bromo-4-cyano-2-fluorophenyl)-3-methylpyrazole-4-carboxylic acid
CID 107539648

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-cyano-2-fluorophenyl)-4-methylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(3-bromo-4-cyano-2-fluorophenyl)-4-methylpiperidine-4-carboxylic acid (CID 107532839) is 1-(3-bromo-4-cyano-2-fluorophenyl)-4-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(3-bromo-4-cyano-2-fluorophenyl)-4-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(3-bromo-4-cyano-2-fluorophenyl)-4-methylpiperidine-4-carboxylic acid is CC1(C(=O)O)CCN(c2ccc(C#N)c(Br)c2F)CC1.
What is the InChIKey of 1-(3-bromo-4-cyano-2-fluorophenyl)-4-methylpiperidine-4-carboxylic acid?
The InChIKey is XUEZUIASJGPSQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrFN2O2/c1-14(13(19)20)4-6-18(7-5-14)10-3-2-9(8-17)11(15)12(10)16/h2-3H,4-7H2,1H3,(H,19,20).
What are the key properties of 1-(3-bromo-4-cyano-2-fluorophenyl)-4-methylpiperidine-4-carboxylic acid?
1-(3-bromo-4-cyano-2-fluorophenyl)-4-methylpiperidine-4-carboxylic acid has a molecular weight of 341.18 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-cyano-2-fluorophenyl)-4-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 107532839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).