1-[(S)-(2,2-difluoro-1,3-benzodioxol-4-yl)-(oxan-4-yl)methyl]piperazine

C17H22F2N2O3 — CID 171279284

IUPAC1-[(S)-(2,2-difluoro-1,3-benzodioxol-4-yl)-(oxan-4-yl)methyl]piperazine
SMILESFC1(F)Oc2cccc([C@H](C3CCOCC3)N3CCNCC3)c2O1
InChIInChI=1S/C17H22F2N2O3/c18-17(19)23-14-3-1-2-13(16(14)24-17)15(12-4-10-22-11-5-12)21-8-6-20-7-9-21/h1-3,12,15,20H,4-11H2/t15-/m0/s1
InChIKeyUURKUNPMOBFGPA-HNNXBMFYSA-N
MW340.37 g/mol
LogP2.38
Rot. Bonds3

About 1-[(S)-(2,2-difluoro-1,3-benzodioxol-4-yl)-(oxan-4-yl)methyl]piperazine

1-[(S)-(2,2-difluoro-1,3-benzodioxol-4-yl)-(oxan-4-yl)methyl]piperazine (PubChem CID 171279284) has the molecular formula C17H22F2N2O3 and a molecular weight of 340.37 g/mol. Its IUPAC name is 1-[(S)-(2,2-difluoro-1,3-benzodioxol-4-yl)-(oxan-4-yl)methyl]piperazine.

Molecular Properties

Compound Name1-[(S)-(2,2-difluoro-1,3-benzodioxol-4-yl)-(oxan-4-yl)methyl]piperazine
PubChem CID171279284
Molecular FormulaC17H22F2N2O3
Molecular Weight340.37 g/mol
Exact Mass340.16
IUPAC Name1-[(S)-(2,2-difluoro-1,3-benzodioxol-4-yl)-(oxan-4-yl)methyl]piperazine
SMILESFC1(F)Oc2cccc([C@H](C3CCOCC3)N3CCNCC3)c2O1
InChIInChI=1S/C17H22F2N2O3/c18-17(19)23-14-3-1-2-13(16(14)24-17)15(12-4-10-22-11-5-12)21-8-6-20-7-9-21/h1-3,12,15,20H,4-11H2/t15-/m0/s1
InChIKeyUURKUNPMOBFGPA-HNNXBMFYSA-N
XLogP2.38
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.37
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(S)-cyclobutyl-(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]piperazine
CID 171180088
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-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-fluoroethyl]piperazine;dihydrochloride
CID 171279276
1-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-2,2-dimethylpropyl]piperazine
CID 171165631
3-[(R)-oxan-4-yl(piperazin-1-yl)methyl]benzene-1,2-diol;dihydrochloride
CID 171287326
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-[(R)-(2-iodophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171293298
1-[(S)-[2-(difluoromethoxy)phenyl]-(oxan-4-yl)methyl]piperazine
CID 171281259
1-[(S)-naphthalen-1-yl(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171281433
1-[(R)-(2,2-difluoro-1,3-benzodioxol-4-yl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171279283

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(2,2-difluoro-1,3-benzodioxol-4-yl)-(oxan-4-yl)methyl]piperazine?
The IUPAC name of 1-[(S)-(2,2-difluoro-1,3-benzodioxol-4-yl)-(oxan-4-yl)methyl]piperazine (CID 171279284) is 1-[(S)-(2,2-difluoro-1,3-benzodioxol-4-yl)-(oxan-4-yl)methyl]piperazine.
What is the SMILES notation for 1-[(S)-(2,2-difluoro-1,3-benzodioxol-4-yl)-(oxan-4-yl)methyl]piperazine?
The canonical SMILES for 1-[(S)-(2,2-difluoro-1,3-benzodioxol-4-yl)-(oxan-4-yl)methyl]piperazine is FC1(F)Oc2cccc([C@H](C3CCOCC3)N3CCNCC3)c2O1.
What is the InChIKey of 1-[(S)-(2,2-difluoro-1,3-benzodioxol-4-yl)-(oxan-4-yl)methyl]piperazine?
The InChIKey is UURKUNPMOBFGPA-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H22F2N2O3/c18-17(19)23-14-3-1-2-13(16(14)24-17)15(12-4-10-22-11-5-12)21-8-6-20-7-9-21/h1-3,12,15,20H,4-11H2/t15-/m0/s1.
What are the key properties of 1-[(S)-(2,2-difluoro-1,3-benzodioxol-4-yl)-(oxan-4-yl)methyl]piperazine?
1-[(S)-(2,2-difluoro-1,3-benzodioxol-4-yl)-(oxan-4-yl)methyl]piperazine has a molecular weight of 340.37 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(2,2-difluoro-1,3-benzodioxol-4-yl)-(oxan-4-yl)methyl]piperazine is sourced from PubChem (CID 171279284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).