1-[(1S)-1-(6-chloro-1,3-benzodioxol-5-yl)-4,4,4-trifluorobutyl]piperazine

C15H18ClF3N2O2 — CID 171167497

IUPAC1-[(1S)-1-(6-chloro-1,3-benzodioxol-5-yl)-4,4,4-trifluorobutyl]piperazine
SMILESFC(F)(F)CC[C@@H](c1cc2c(cc1Cl)OCO2)N1CCNCC1
InChIInChI=1S/C15H18ClF3N2O2/c16-11-8-14-13(22-9-23-14)7-10(11)12(1-2-15(17,18)19)21-5-3-20-4-6-21/h7-8,12,20H,1-6,9H2/t12-/m0/s1
InChIKeyGMPSUERFNPLAKL-LBPRGKRZSA-N
MW350.77 g/mol
LogP3.36
Rot. Bonds4

About 1-[(1S)-1-(6-chloro-1,3-benzodioxol-5-yl)-4,4,4-trifluorobutyl]piperazine

1-[(1S)-1-(6-chloro-1,3-benzodioxol-5-yl)-4,4,4-trifluorobutyl]piperazine (PubChem CID 171167497) has the molecular formula C15H18ClF3N2O2 and a molecular weight of 350.77 g/mol. Its IUPAC name is 1-[(1S)-1-(6-chloro-1,3-benzodioxol-5-yl)-4,4,4-trifluorobutyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-(6-chloro-1,3-benzodioxol-5-yl)-4,4,4-trifluorobutyl]piperazine
PubChem CID171167497
Molecular FormulaC15H18ClF3N2O2
Molecular Weight350.77 g/mol
Exact Mass350.10
IUPAC Name1-[(1S)-1-(6-chloro-1,3-benzodioxol-5-yl)-4,4,4-trifluorobutyl]piperazine
SMILESFC(F)(F)CC[C@@H](c1cc2c(cc1Cl)OCO2)N1CCNCC1
InChIInChI=1S/C15H18ClF3N2O2/c16-11-8-14-13(22-9-23-14)7-10(11)12(1-2-15(17,18)19)21-5-3-20-4-6-21/h7-8,12,20H,1-6,9H2/t12-/m0/s1
InChIKeyGMPSUERFNPLAKL-LBPRGKRZSA-N
XLogP3.36
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.77
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(1S)-1-(6-chloro-1,3-benzodioxol-5-yl)-4,4,4-trifluorobutyl]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)-4,4,4-trifluorobutyl]piperazine?
The IUPAC name of 1-[(1S)-1-(6-chloro-1,3-benzodioxol-5-yl)-4,4,4-trifluorobutyl]piperazine (CID 171167497) is 1-[(1S)-1-(6-chloro-1,3-benzodioxol-5-yl)-4,4,4-trifluorobutyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-(6-chloro-1,3-benzodioxol-5-yl)-4,4,4-trifluorobutyl]piperazine?
The canonical SMILES for 1-[(1S)-1-(6-chloro-1,3-benzodioxol-5-yl)-4,4,4-trifluorobutyl]piperazine is FC(F)(F)CC[C@@H](c1cc2c(cc1Cl)OCO2)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-(6-chloro-1,3-benzodioxol-5-yl)-4,4,4-trifluorobutyl]piperazine?
The InChIKey is GMPSUERFNPLAKL-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H18ClF3N2O2/c16-11-8-14-13(22-9-23-14)7-10(11)12(1-2-15(17,18)19)21-5-3-20-4-6-21/h7-8,12,20H,1-6,9H2/t12-/m0/s1.
What are the key properties of 1-[(1S)-1-(6-chloro-1,3-benzodioxol-5-yl)-4,4,4-trifluorobutyl]piperazine?
1-[(1S)-1-(6-chloro-1,3-benzodioxol-5-yl)-4,4,4-trifluorobutyl]piperazine has a molecular weight of 350.77 g/mol, XLogP of 3.36, 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)-4,4,4-trifluorobutyl]piperazine is sourced from PubChem (CID 171167497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).