1-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride

C14H17Cl2F5N2O2 — CID 171303176

IUPAC1-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride
SMILESCl.Cl.FC(F)(F)C[C@@H](c1ccc2c(c1)OC(F)(F)O2)N1CCNCC1
InChIInChI=1S/C14H15F5N2O2.2ClH/c15-13(16,17)8-10(21-5-3-20-4-6-21)9-1-2-11-12(7-9)23-14(18,19)22-11;;/h1-2,7,10,20H,3-6,8H2;2*1H/t10-;;/m0../s1
InChIKeyWDIDUNHDIWTOMB-XRIOVQLTSA-N
MW411.20 g/mol
LogP3.75
Rot. Bonds3

About 1-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride

1-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride (PubChem CID 171303176) has the molecular formula C14H17Cl2F5N2O2 and a molecular weight of 411.20 g/mol. Its IUPAC name is 1-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride
PubChem CID171303176
Molecular FormulaC14H17Cl2F5N2O2
Molecular Weight411.20 g/mol
Exact Mass410.06
IUPAC Name1-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride
SMILESCl.Cl.FC(F)(F)C[C@@H](c1ccc2c(c1)OC(F)(F)O2)N1CCNCC1
InChIInChI=1S/C14H15F5N2O2.2ClH/c15-13(16,17)8-10(21-5-3-20-4-6-21)9-1-2-11-12(7-9)23-14(18,19)22-11;;/h1-2,7,10,20H,3-6,8H2;2*1H/t10-;;/m0../s1
InChIKeyWDIDUNHDIWTOMB-XRIOVQLTSA-N
XLogP3.75
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.20
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)propyl]piperazine;hydrochloride
CID 171173098
1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)but-3-enyl]piperazine;hydrochloride
CID 171173110
1-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butyl]piperazine
CID 171167683
(4R)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-piperazin-1-ylbutan-1-ol;hydrochloride
CID 171174112
1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)hexyl]piperazine;dihydrochloride
CID 171308434
1-[(1R)-1-(3,4-difluorophenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
CID 171172047
1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,2-difluoroethyl]piperazine
CID 171283837
1-[(1R)-3,3,3-trifluoro-1-(4-iodophenyl)propyl]piperazine;dihydrochloride
CID 171303530
1-[(1S)-1-(4-bromophenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
CID 171163089
1-[(S)-cyclopentyl-(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperazine;hydrochloride
CID 171167716
1-[(R)-cyclobutyl-(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperazine;hydrochloride
CID 171178024
1-[(1R)-3,3,3-trifluoro-1-phenylpropyl]piperazine;hydrochloride
CID 171172722

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride (CID 171303176) is 1-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride is Cl.Cl.FC(F)(F)C[C@@H](c1ccc2c(c1)OC(F)(F)O2)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride?
The InChIKey is WDIDUNHDIWTOMB-XRIOVQLTSA-N. The full InChI is InChI=1S/C14H15F5N2O2.2ClH/c15-13(16,17)8-10(21-5-3-20-4-6-21)9-1-2-11-12(7-9)23-14(18,19)22-11;;/h1-2,7,10,20H,3-6,8H2;2*1H/t10-;;/m0../s1.
What are the key properties of 1-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride?
1-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride has a molecular weight of 411.20 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride is sourced from PubChem (CID 171303176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).