3-[2-(4-chloro-2-fluorophenoxy)ethyl]piperazine-1-carboxylic acid

C13H16ClFN2O3 — CID 69174682

IUPAC3-[2-(4-chloro-2-fluorophenoxy)ethyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCNC(CCOc2ccc(Cl)cc2F)C1
InChIInChI=1S/C13H16ClFN2O3/c14-9-1-2-12(11(15)7-9)20-6-3-10-8-17(13(18)19)5-4-16-10/h1-2,7,10,16H,3-6,8H2,(H,18,19)
InChIKeyHTHOFURVHBCMLS-UHFFFAOYSA-N
MW302.73 g/mol
LogP2.20
Rot. Bonds4

About 3-[2-(4-chloro-2-fluorophenoxy)ethyl]piperazine-1-carboxylic acid

3-[2-(4-chloro-2-fluorophenoxy)ethyl]piperazine-1-carboxylic acid (PubChem CID 69174682) has the molecular formula C13H16ClFN2O3 and a molecular weight of 302.73 g/mol. Its IUPAC name is 3-[2-(4-chloro-2-fluorophenoxy)ethyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-(4-chloro-2-fluorophenoxy)ethyl]piperazine-1-carboxylic acid
PubChem CID69174682
Molecular FormulaC13H16ClFN2O3
Molecular Weight302.73 g/mol
Exact Mass302.08
IUPAC Name3-[2-(4-chloro-2-fluorophenoxy)ethyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCNC(CCOc2ccc(Cl)cc2F)C1
InChIInChI=1S/C13H16ClFN2O3/c14-9-1-2-12(11(15)7-9)20-6-3-10-8-17(13(18)19)5-4-16-10/h1-2,7,10,16H,3-6,8H2,(H,18,19)
InChIKeyHTHOFURVHBCMLS-UHFFFAOYSA-N
XLogP2.20
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.73
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chloro-2-fluorophenoxy)ethyl]piperazine-1-carboxylic acid?
The IUPAC name of 3-[2-(4-chloro-2-fluorophenoxy)ethyl]piperazine-1-carboxylic acid (CID 69174682) is 3-[2-(4-chloro-2-fluorophenoxy)ethyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 3-[2-(4-chloro-2-fluorophenoxy)ethyl]piperazine-1-carboxylic acid?
The canonical SMILES for 3-[2-(4-chloro-2-fluorophenoxy)ethyl]piperazine-1-carboxylic acid is O=C(O)N1CCNC(CCOc2ccc(Cl)cc2F)C1.
What is the InChIKey of 3-[2-(4-chloro-2-fluorophenoxy)ethyl]piperazine-1-carboxylic acid?
The InChIKey is HTHOFURVHBCMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN2O3/c14-9-1-2-12(11(15)7-9)20-6-3-10-8-17(13(18)19)5-4-16-10/h1-2,7,10,16H,3-6,8H2,(H,18,19).
What are the key properties of 3-[2-(4-chloro-2-fluorophenoxy)ethyl]piperazine-1-carboxylic acid?
3-[2-(4-chloro-2-fluorophenoxy)ethyl]piperazine-1-carboxylic acid has a molecular weight of 302.73 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chloro-2-fluorophenoxy)ethyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 69174682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).