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

C16H20F2N2O2 — CID 171180088

IUPAC1-[(S)-cyclobutyl-(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]piperazine
SMILESFC1(F)Oc2cccc([C@H](C3CCC3)N3CCNCC3)c2O1
InChIInChI=1S/C16H20F2N2O2/c17-16(18)21-13-6-2-5-12(15(13)22-16)14(11-3-1-4-11)20-9-7-19-8-10-20/h2,5-6,11,14,19H,1,3-4,7-10H2/t14-/m0/s1
InChIKeyMYAIHOGYOHGUSG-AWEZNQCLSA-N
MW310.34 g/mol
LogP2.75
Rot. Bonds3

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

1-[(S)-cyclobutyl-(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]piperazine (PubChem CID 171180088) has the molecular formula C16H20F2N2O2 and a molecular weight of 310.34 g/mol. Its IUPAC name is 1-[(S)-cyclobutyl-(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]piperazine.

Molecular Properties

Compound Name1-[(S)-cyclobutyl-(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]piperazine
PubChem CID171180088
Molecular FormulaC16H20F2N2O2
Molecular Weight310.34 g/mol
Exact Mass310.15
IUPAC Name1-[(S)-cyclobutyl-(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]piperazine
SMILESFC1(F)Oc2cccc([C@H](C3CCC3)N3CCNCC3)c2O1
InChIInChI=1S/C16H20F2N2O2/c17-16(18)21-13-6-2-5-12(15(13)22-16)14(11-3-1-4-11)20-9-7-19-8-10-20/h2,5-6,11,14,19H,1,3-4,7-10H2/t14-/m0/s1
InChIKeyMYAIHOGYOHGUSG-AWEZNQCLSA-N
XLogP2.75
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(S)-(2,2-difluoro-1,3-benzodioxol-4-yl)-(oxan-4-yl)methyl]piperazine
CID 171279284
1-[(S)-1,3-benzodioxol-4-yl(cyclobutyl)methyl]piperazine;dihydrochloride
CID 171282218
1-[(S)-1,3-benzodioxol-4-yl(cyclopentyl)methyl]piperazine
CID 171282219
1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)ethyl]piperazine;hydrochloride
CID 171170879
1-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)ethyl]piperazine;dihydrochloride
CID 171279270
1-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-2,2-dimethylpropyl]piperazine
CID 171165631
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)propyl]piperazine;dihydrochloride
CID 171279271
1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)prop-2-enyl]piperazine;dihydrochloride
CID 171291894
1-[(R)-cyclobutyl-(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperazine;hydrochloride
CID 171178024
1-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-methylbutyl]piperazine
CID 171165561
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)-cyclobutyl-(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]piperazine?
The IUPAC name of 1-[(S)-cyclobutyl-(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]piperazine (CID 171180088) is 1-[(S)-cyclobutyl-(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]piperazine.
What is the SMILES notation for 1-[(S)-cyclobutyl-(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]piperazine?
The canonical SMILES for 1-[(S)-cyclobutyl-(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]piperazine is FC1(F)Oc2cccc([C@H](C3CCC3)N3CCNCC3)c2O1.
What is the InChIKey of 1-[(S)-cyclobutyl-(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]piperazine?
The InChIKey is MYAIHOGYOHGUSG-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H20F2N2O2/c17-16(18)21-13-6-2-5-12(15(13)22-16)14(11-3-1-4-11)20-9-7-19-8-10-20/h2,5-6,11,14,19H,1,3-4,7-10H2/t14-/m0/s1.
What are the key properties of 1-[(S)-cyclobutyl-(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]piperazine?
1-[(S)-cyclobutyl-(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]piperazine has a molecular weight of 310.34 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-cyclobutyl-(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]piperazine is sourced from PubChem (CID 171180088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).