1-[(1S)-1-(6-chloro-1,3-benzodioxol-5-yl)-3-fluoropropyl]piperazine

C14H18ClFN2O2 — CID 171167513

IUPAC1-[(1S)-1-(6-chloro-1,3-benzodioxol-5-yl)-3-fluoropropyl]piperazine
SMILESFCC[C@@H](c1cc2c(cc1Cl)OCO2)N1CCNCC1
InChIInChI=1S/C14H18ClFN2O2/c15-11-8-14-13(19-9-20-14)7-10(11)12(1-2-16)18-5-3-17-4-6-18/h7-8,12,17H,1-6,9H2/t12-/m0/s1
InChIKeyMGZSXHPSEXFJJU-LBPRGKRZSA-N
MW300.76 g/mol
LogP2.37
Rot. Bonds4

About 1-[(1S)-1-(6-chloro-1,3-benzodioxol-5-yl)-3-fluoropropyl]piperazine

1-[(1S)-1-(6-chloro-1,3-benzodioxol-5-yl)-3-fluoropropyl]piperazine (PubChem CID 171167513) has the molecular formula C14H18ClFN2O2 and a molecular weight of 300.76 g/mol. Its IUPAC name is 1-[(1S)-1-(6-chloro-1,3-benzodioxol-5-yl)-3-fluoropropyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-(6-chloro-1,3-benzodioxol-5-yl)-3-fluoropropyl]piperazine
PubChem CID171167513
Molecular FormulaC14H18ClFN2O2
Molecular Weight300.76 g/mol
Exact Mass300.10
IUPAC Name1-[(1S)-1-(6-chloro-1,3-benzodioxol-5-yl)-3-fluoropropyl]piperazine
SMILESFCC[C@@H](c1cc2c(cc1Cl)OCO2)N1CCNCC1
InChIInChI=1S/C14H18ClFN2O2/c15-11-8-14-13(19-9-20-14)7-10(11)12(1-2-16)18-5-3-17-4-6-18/h7-8,12,17H,1-6,9H2/t12-/m0/s1
InChIKeyMGZSXHPSEXFJJU-LBPRGKRZSA-N
XLogP2.37
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.76
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(1S)-1-(6-chloro-1,3-benzodioxol-5-yl)-3-fluoropropyl]piperazine 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 1-[(1S)-1-(6-chloro-1,3-benzodioxol-5-yl)-3-fluoropropyl]piperazine?
The IUPAC name of 1-[(1S)-1-(6-chloro-1,3-benzodioxol-5-yl)-3-fluoropropyl]piperazine (CID 171167513) is 1-[(1S)-1-(6-chloro-1,3-benzodioxol-5-yl)-3-fluoropropyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-(6-chloro-1,3-benzodioxol-5-yl)-3-fluoropropyl]piperazine?
The canonical SMILES for 1-[(1S)-1-(6-chloro-1,3-benzodioxol-5-yl)-3-fluoropropyl]piperazine is FCC[C@@H](c1cc2c(cc1Cl)OCO2)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-(6-chloro-1,3-benzodioxol-5-yl)-3-fluoropropyl]piperazine?
The InChIKey is MGZSXHPSEXFJJU-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H18ClFN2O2/c15-11-8-14-13(19-9-20-14)7-10(11)12(1-2-16)18-5-3-17-4-6-18/h7-8,12,17H,1-6,9H2/t12-/m0/s1.
What are the key properties of 1-[(1S)-1-(6-chloro-1,3-benzodioxol-5-yl)-3-fluoropropyl]piperazine?
1-[(1S)-1-(6-chloro-1,3-benzodioxol-5-yl)-3-fluoropropyl]piperazine has a molecular weight of 300.76 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(6-chloro-1,3-benzodioxol-5-yl)-3-fluoropropyl]piperazine is sourced from PubChem (CID 171167513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).