1-[(R)-(2,2-difluoro-1,3-benzodioxol-4-yl)-thiophen-2-ylmethyl]piperazine;dihydrochloride

C16H18Cl2F2N2O2S — CID 171279283

IUPAC1-[(R)-(2,2-difluoro-1,3-benzodioxol-4-yl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
SMILESCl.Cl.FC1(F)Oc2cccc([C@H](c3cccs3)N3CCNCC3)c2O1
InChIInChI=1S/C16H16F2N2O2S.2ClH/c17-16(18)21-12-4-1-3-11(15(12)22-16)14(13-5-2-10-23-13)20-8-6-19-7-9-20;;/h1-5,10,14,19H,6-9H2;2*1H/t14-;;/m1../s1
InChIKeyRRCHTKFUMNPOEM-FMOMHUKBSA-N
MW411.30 g/mol
LogP3.91
Rot. Bonds3

About 1-[(R)-(2,2-difluoro-1,3-benzodioxol-4-yl)-thiophen-2-ylmethyl]piperazine;dihydrochloride

1-[(R)-(2,2-difluoro-1,3-benzodioxol-4-yl)-thiophen-2-ylmethyl]piperazine;dihydrochloride (PubChem CID 171279283) has the molecular formula C16H18Cl2F2N2O2S and a molecular weight of 411.30 g/mol. Its IUPAC name is 1-[(R)-(2,2-difluoro-1,3-benzodioxol-4-yl)-thiophen-2-ylmethyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(R)-(2,2-difluoro-1,3-benzodioxol-4-yl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
PubChem CID171279283
Molecular FormulaC16H18Cl2F2N2O2S
Molecular Weight411.30 g/mol
Exact Mass410.04
IUPAC Name1-[(R)-(2,2-difluoro-1,3-benzodioxol-4-yl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
SMILESCl.Cl.FC1(F)Oc2cccc([C@H](c3cccs3)N3CCNCC3)c2O1
InChIInChI=1S/C16H16F2N2O2S.2ClH/c17-16(18)21-12-4-1-3-11(15(12)22-16)14(13-5-2-10-23-13)20-8-6-19-7-9-20;;/h1-5,10,14,19H,6-9H2;2*1H/t14-;;/m1../s1
InChIKeyRRCHTKFUMNPOEM-FMOMHUKBSA-N
XLogP3.91
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.30
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(S)-1,3-benzodioxol-4-yl(thiophen-2-yl)methyl]piperazine;dihydrochloride
CID 171294844
1-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)ethyl]piperazine;dihydrochloride
CID 171279270
1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)ethyl]piperazine;hydrochloride
CID 171170879
1-[(S)-1,3-benzodioxol-4-yl(thiophen-2-yl)methyl]piperazine
CID 171294843
1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-fluoroethyl]piperazine;dihydrochloride
CID 171279276
1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)prop-2-enyl]piperazine;dihydrochloride
CID 171291894
1-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)propyl]piperazine;dihydrochloride
CID 171279271
1-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-2,2-dimethylpropyl]piperazine
CID 171165631
1-[(R)-(2,2-difluoro-1,3-benzodioxol-4-yl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171291908
2-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol;dihydrochloride
CID 171287287
1-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-methylpentyl]piperazine;dihydrochloride
CID 171310258
1-[(S)-cyclobutyl-(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]piperazine
CID 171180088

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-(2,2-difluoro-1,3-benzodioxol-4-yl)-thiophen-2-ylmethyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(R)-(2,2-difluoro-1,3-benzodioxol-4-yl)-thiophen-2-ylmethyl]piperazine;dihydrochloride (CID 171279283) is 1-[(R)-(2,2-difluoro-1,3-benzodioxol-4-yl)-thiophen-2-ylmethyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(R)-(2,2-difluoro-1,3-benzodioxol-4-yl)-thiophen-2-ylmethyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(R)-(2,2-difluoro-1,3-benzodioxol-4-yl)-thiophen-2-ylmethyl]piperazine;dihydrochloride is Cl.Cl.FC1(F)Oc2cccc([C@H](c3cccs3)N3CCNCC3)c2O1.
What is the InChIKey of 1-[(R)-(2,2-difluoro-1,3-benzodioxol-4-yl)-thiophen-2-ylmethyl]piperazine;dihydrochloride?
The InChIKey is RRCHTKFUMNPOEM-FMOMHUKBSA-N. The full InChI is InChI=1S/C16H16F2N2O2S.2ClH/c17-16(18)21-12-4-1-3-11(15(12)22-16)14(13-5-2-10-23-13)20-8-6-19-7-9-20;;/h1-5,10,14,19H,6-9H2;2*1H/t14-;;/m1../s1.
What are the key properties of 1-[(R)-(2,2-difluoro-1,3-benzodioxol-4-yl)-thiophen-2-ylmethyl]piperazine;dihydrochloride?
1-[(R)-(2,2-difluoro-1,3-benzodioxol-4-yl)-thiophen-2-ylmethyl]piperazine;dihydrochloride has a molecular weight of 411.30 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-(2,2-difluoro-1,3-benzodioxol-4-yl)-thiophen-2-ylmethyl]piperazine;dihydrochloride is sourced from PubChem (CID 171279283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).