(3-chloro-5-fluorophenyl)methyl piperazine-1-carboxylate

C12H14ClFN2O2 — CID 66720619

IUPAC(3-chloro-5-fluorophenyl)methyl piperazine-1-carboxylate
SMILESO=C(OCc1cc(F)cc(Cl)c1)N1CCNCC1
InChIInChI=1S/C12H14ClFN2O2/c13-10-5-9(6-11(14)7-10)8-18-12(17)16-3-1-15-2-4-16/h5-7,15H,1-4,8H2
InChIKeyOWJJPAMDJMIQQE-UHFFFAOYSA-N
MW272.71 g/mol
LogP2.02
Rot. Bonds2

About (3-chloro-5-fluorophenyl)methyl piperazine-1-carboxylate

(3-chloro-5-fluorophenyl)methyl piperazine-1-carboxylate (PubChem CID 66720619) has the molecular formula C12H14ClFN2O2 and a molecular weight of 272.71 g/mol. Its IUPAC name is (3-chloro-5-fluorophenyl)methyl piperazine-1-carboxylate.

Molecular Properties

Compound Name(3-chloro-5-fluorophenyl)methyl piperazine-1-carboxylate
PubChem CID66720619
Molecular FormulaC12H14ClFN2O2
Molecular Weight272.71 g/mol
Exact Mass272.07
IUPAC Name(3-chloro-5-fluorophenyl)methyl piperazine-1-carboxylate
SMILESO=C(OCc1cc(F)cc(Cl)c1)N1CCNCC1
InChIInChI=1S/C12H14ClFN2O2/c13-10-5-9(6-11(14)7-10)8-18-12(17)16-3-1-15-2-4-16/h5-7,15H,1-4,8H2
InChIKeyOWJJPAMDJMIQQE-UHFFFAOYSA-N
XLogP2.02
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.71
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3-chloro-5-fluorophenyl)methyl piperazine-1-carboxylate 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 (3-chloro-5-fluorophenyl)methyl piperazine-1-carboxylate?
The IUPAC name of (3-chloro-5-fluorophenyl)methyl piperazine-1-carboxylate (CID 66720619) is (3-chloro-5-fluorophenyl)methyl piperazine-1-carboxylate.
What is the SMILES notation for (3-chloro-5-fluorophenyl)methyl piperazine-1-carboxylate?
The canonical SMILES for (3-chloro-5-fluorophenyl)methyl piperazine-1-carboxylate is O=C(OCc1cc(F)cc(Cl)c1)N1CCNCC1.
What is the InChIKey of (3-chloro-5-fluorophenyl)methyl piperazine-1-carboxylate?
The InChIKey is OWJJPAMDJMIQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFN2O2/c13-10-5-9(6-11(14)7-10)8-18-12(17)16-3-1-15-2-4-16/h5-7,15H,1-4,8H2.
What are the key properties of (3-chloro-5-fluorophenyl)methyl piperazine-1-carboxylate?
(3-chloro-5-fluorophenyl)methyl piperazine-1-carboxylate has a molecular weight of 272.71 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-5-fluorophenyl)methyl piperazine-1-carboxylate is sourced from PubChem (CID 66720619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).