4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carboxylic acid

C12H14ClFN2O2 — CID 22047982

IUPAC4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C12H14ClFN2O2/c13-10-2-1-3-11(14)9(10)8-15-4-6-16(7-5-15)12(17)18/h1-3H,4-8H2,(H,17,18)
InChIKeyBDKGHPAGBUQWGO-UHFFFAOYSA-N
MW272.71 g/mol
LogP2.27
Rot. Bonds2

About 4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carboxylic acid

4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carboxylic acid (PubChem CID 22047982) has the molecular formula C12H14ClFN2O2 and a molecular weight of 272.71 g/mol. Its IUPAC name is 4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carboxylic acid
PubChem CID22047982
Molecular FormulaC12H14ClFN2O2
Molecular Weight272.71 g/mol
Exact Mass272.07
IUPAC Name4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C12H14ClFN2O2/c13-10-2-1-3-11(14)9(10)8-15-4-6-16(7-5-15)12(17)18/h1-3H,4-8H2,(H,17,18)
InChIKeyBDKGHPAGBUQWGO-UHFFFAOYSA-N
XLogP2.27
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.71
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carboxylic acid (CID 22047982) is 4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carboxylic acid is O=C(O)N1CCN(Cc2c(F)cccc2Cl)CC1.
What is the InChIKey of 4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carboxylic acid?
The InChIKey is BDKGHPAGBUQWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFN2O2/c13-10-2-1-3-11(14)9(10)8-15-4-6-16(7-5-15)12(17)18/h1-3H,4-8H2,(H,17,18).
What are the key properties of 4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carboxylic acid?
4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carboxylic acid has a molecular weight of 272.71 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 22047982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).