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

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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).