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

C15H19Cl2F3N2O2 — CID 171172810

IUPAC1-[(1R)-1-(6-chloro-1,3-benzodioxol-5-yl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
SMILESCl.FC(F)(F)CC[C@H](c1cc2c(cc1Cl)OCO2)N1CCNCC1
InChIInChI=1S/C15H18ClF3N2O2.ClH/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;1H/t12-;/m1./s1
InChIKeyZUEHOPZBDHOPBW-UTONKHPSSA-N
MW387.23 g/mol
LogP3.78
Rot. Bonds4

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

1-[(1R)-1-(6-chloro-1,3-benzodioxol-5-yl)-4,4,4-trifluorobutyl]piperazine;hydrochloride (PubChem CID 171172810) has the molecular formula C15H19Cl2F3N2O2 and a molecular weight of 387.23 g/mol. Its IUPAC name is 1-[(1R)-1-(6-chloro-1,3-benzodioxol-5-yl)-4,4,4-trifluorobutyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1R)-1-(6-chloro-1,3-benzodioxol-5-yl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
PubChem CID171172810
Molecular FormulaC15H19Cl2F3N2O2
Molecular Weight387.23 g/mol
Exact Mass386.08
IUPAC Name1-[(1R)-1-(6-chloro-1,3-benzodioxol-5-yl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
SMILESCl.FC(F)(F)CC[C@H](c1cc2c(cc1Cl)OCO2)N1CCNCC1
InChIInChI=1S/C15H18ClF3N2O2.ClH/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;1H/t12-;/m1./s1
InChIKeyZUEHOPZBDHOPBW-UTONKHPSSA-N
XLogP3.78
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.23
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(1R)-1-(6-chloro-1,3-benzodioxol-5-yl)-4,4,4-trifluorobutyl]piperazine;hydrochloride with MolForge

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Related Compounds

1-[(1S)-1-(6-chloro-1,3-benzodioxol-5-yl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171303148
1-[(1R)-1-(6-chloro-1,3-benzodioxol-5-yl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
CID 171172820
1-[(1S)-1-(6-chloro-1,3-benzodioxol-5-yl)pent-4-enyl]piperazine;dihydrochloride
CID 171283462
1-[(1S)-1-(6-chloro-1,3-benzodioxol-5-yl)pentyl]piperazine
CID 171309691
1-[(1R)-1-(6-chloro-1,3-benzodioxol-5-yl)-3,3-difluoropropyl]piperazine
CID 171177911
1-[(1S)-1-(6-chloro-1,3-benzodioxol-5-yl)hexyl]piperazine
CID 171309693
1-[(1S)-4,4,4-trifluoro-1-(6-nitro-1,3-benzodioxol-5-yl)butyl]piperazine;dihydrochloride
CID 171302861
(3R)-3-(6-chloro-1,3-benzodioxol-5-yl)-3-piperazin-1-ylpropanenitrile
CID 171307150
1-[(1R)-1-(2-chloro-5-fluorophenyl)-4,4,4-trifluorobutyl]piperazine
CID 171169817
1-[(1R)-1-(1,3-benzodioxol-4-yl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171170112
1-[(1S)-1-(1,3-benzodioxol-4-yl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171164746
3-chloro-N,N-dimethyl-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]aniline
CID 171304008

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(6-chloro-1,3-benzodioxol-5-yl)-4,4,4-trifluorobutyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1R)-1-(6-chloro-1,3-benzodioxol-5-yl)-4,4,4-trifluorobutyl]piperazine;hydrochloride (CID 171172810) is 1-[(1R)-1-(6-chloro-1,3-benzodioxol-5-yl)-4,4,4-trifluorobutyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1R)-1-(6-chloro-1,3-benzodioxol-5-yl)-4,4,4-trifluorobutyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1R)-1-(6-chloro-1,3-benzodioxol-5-yl)-4,4,4-trifluorobutyl]piperazine;hydrochloride is Cl.FC(F)(F)CC[C@H](c1cc2c(cc1Cl)OCO2)N1CCNCC1.
What is the InChIKey of 1-[(1R)-1-(6-chloro-1,3-benzodioxol-5-yl)-4,4,4-trifluorobutyl]piperazine;hydrochloride?
The InChIKey is ZUEHOPZBDHOPBW-UTONKHPSSA-N. The full InChI is InChI=1S/C15H18ClF3N2O2.ClH/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;1H/t12-;/m1./s1.
What are the key properties of 1-[(1R)-1-(6-chloro-1,3-benzodioxol-5-yl)-4,4,4-trifluorobutyl]piperazine;hydrochloride?
1-[(1R)-1-(6-chloro-1,3-benzodioxol-5-yl)-4,4,4-trifluorobutyl]piperazine;hydrochloride has a molecular weight of 387.23 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(6-chloro-1,3-benzodioxol-5-yl)-4,4,4-trifluorobutyl]piperazine;hydrochloride is sourced from PubChem (CID 171172810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).