1-[(1R)-1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethyl]piperazine;hydrochloride

C13H16ClF3N2O2 — CID 171181589

IUPAC1-[(1R)-1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethyl]piperazine;hydrochloride
SMILESCl.FC(F)(F)[C@@H](c1ccc2c(c1)OCO2)N1CCNCC1
InChIInChI=1S/C13H15F3N2O2.ClH/c14-13(15,16)12(18-5-3-17-4-6-18)9-1-2-10-11(7-9)20-8-19-10;/h1-2,7,12,17H,3-6,8H2;1H/t12-;/m1./s1
InChIKeyNBRPIJVYWMMTCB-UTONKHPSSA-N
MW324.73 g/mol
LogP2.35
Rot. Bonds2

About 1-[(1R)-1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethyl]piperazine;hydrochloride

1-[(1R)-1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethyl]piperazine;hydrochloride (PubChem CID 171181589) has the molecular formula C13H16ClF3N2O2 and a molecular weight of 324.73 g/mol. Its IUPAC name is 1-[(1R)-1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1R)-1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethyl]piperazine;hydrochloride
PubChem CID171181589
Molecular FormulaC13H16ClF3N2O2
Molecular Weight324.73 g/mol
Exact Mass324.09
IUPAC Name1-[(1R)-1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethyl]piperazine;hydrochloride
SMILESCl.FC(F)(F)[C@@H](c1ccc2c(c1)OCO2)N1CCNCC1
InChIInChI=1S/C13H15F3N2O2.ClH/c14-13(15,16)12(18-5-3-17-4-6-18)9-1-2-10-11(7-9)20-8-19-10;/h1-2,7,12,17H,3-6,8H2;1H/t12-;/m1./s1
InChIKeyNBRPIJVYWMMTCB-UTONKHPSSA-N
XLogP2.35
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.73
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1S)-1-(1,3-benzodioxol-5-yl)-2-fluoroethyl]piperazine;dihydrochloride
CID 171297096
1-[(1S)-1-(6-bromo-1,3-benzodioxol-5-yl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171294894
1-[(R)-1,3-benzodioxol-5-yl-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171297109
1-[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride
CID 171178570
1-[(1S)-1-(3,4-dichlorophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171287544
1-[1,3-benzodioxol-5-yl-[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 4022492
1-[1,3-benzodioxol-5-yl-[2-(trifluoromethyl)phenyl]methyl]piperazine
CID 3275679
4-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]benzene-1,2-diol
CID 171178281
1-[(1R)-2,2,2-trifluoro-1-(3-fluoro-4-methylphenyl)ethyl]piperazine;dihydrochloride
CID 171277142
1-[(1R)-1-(3-chloro-4-fluorophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171274947
1-[(1S)-2,2,2-trifluoro-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride
CID 171288462
1-[(1S)-1-(1,3-benzodioxol-5-yl)-3-methylbutyl]piperazine;dihydrochloride
CID 171284492

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1R)-1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethyl]piperazine;hydrochloride (CID 171181589) is 1-[(1R)-1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1R)-1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1R)-1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethyl]piperazine;hydrochloride is Cl.FC(F)(F)[C@@H](c1ccc2c(c1)OCO2)N1CCNCC1.
What is the InChIKey of 1-[(1R)-1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethyl]piperazine;hydrochloride?
The InChIKey is NBRPIJVYWMMTCB-UTONKHPSSA-N. The full InChI is InChI=1S/C13H15F3N2O2.ClH/c14-13(15,16)12(18-5-3-17-4-6-18)9-1-2-10-11(7-9)20-8-19-10;/h1-2,7,12,17H,3-6,8H2;1H/t12-;/m1./s1.
What are the key properties of 1-[(1R)-1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethyl]piperazine;hydrochloride?
1-[(1R)-1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethyl]piperazine;hydrochloride has a molecular weight of 324.73 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethyl]piperazine;hydrochloride is sourced from PubChem (CID 171181589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).