2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]acetic acid

C13H16ClFN2O2 — CID 43397313

IUPAC2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C13H16ClFN2O2/c14-11-2-1-3-12(15)10(11)8-16-4-6-17(7-5-16)9-13(18)19/h1-3H,4-9H2,(H,18,19)
InChIKeyHICDWKJURBOFJH-UHFFFAOYSA-N
MW286.73 g/mol
LogP1.68
Rot. Bonds4

About 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]acetic acid

2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]acetic acid (PubChem CID 43397313) has the molecular formula C13H16ClFN2O2 and a molecular weight of 286.73 g/mol. Its IUPAC name is 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]acetic acid
PubChem CID43397313
Molecular FormulaC13H16ClFN2O2
Molecular Weight286.73 g/mol
Exact Mass286.09
IUPAC Name2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C13H16ClFN2O2/c14-11-2-1-3-12(15)10(11)8-16-4-6-17(7-5-16)9-13(18)19/h1-3H,4-9H2,(H,18,19)
InChIKeyHICDWKJURBOFJH-UHFFFAOYSA-N
XLogP1.68
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.73
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]acetic acid 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-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]acetic acid (CID 43397313) is 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]acetic acid is O=C(O)CN1CCN(Cc2c(F)cccc2Cl)CC1.
What is the InChIKey of 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]acetic acid?
The InChIKey is HICDWKJURBOFJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN2O2/c14-11-2-1-3-12(15)10(11)8-16-4-6-17(7-5-16)9-13(18)19/h1-3H,4-9H2,(H,18,19).
What are the key properties of 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]acetic acid?
2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]acetic acid has a molecular weight of 286.73 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 43397313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).