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

C16H21ClF2N2O2 — CID 171178024

IUPAC1-[(R)-cyclobutyl-(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperazine;hydrochloride
SMILESCl.FC1(F)Oc2ccc([C@@H](C3CCC3)N3CCNCC3)cc2O1
InChIInChI=1S/C16H20F2N2O2.ClH/c17-16(18)21-13-5-4-12(10-14(13)22-16)15(11-2-1-3-11)20-8-6-19-7-9-20;/h4-5,10-11,15,19H,1-3,6-9H2;1H/t15-;/m1./s1
InChIKeyGAOMZOQSVIQGPE-XFULWGLBSA-N
MW346.81 g/mol
LogP3.18
Rot. Bonds3

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

1-[(R)-cyclobutyl-(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperazine;hydrochloride (PubChem CID 171178024) has the molecular formula C16H21ClF2N2O2 and a molecular weight of 346.81 g/mol. Its IUPAC name is 1-[(R)-cyclobutyl-(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(R)-cyclobutyl-(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperazine;hydrochloride
PubChem CID171178024
Molecular FormulaC16H21ClF2N2O2
Molecular Weight346.81 g/mol
Exact Mass346.13
IUPAC Name1-[(R)-cyclobutyl-(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperazine;hydrochloride
SMILESCl.FC1(F)Oc2ccc([C@@H](C3CCC3)N3CCNCC3)cc2O1
InChIInChI=1S/C16H20F2N2O2.ClH/c17-16(18)21-13-5-4-12(10-14(13)22-16)15(11-2-1-3-11)20-8-6-19-7-9-20;/h4-5,10-11,15,19H,1-3,6-9H2;1H/t15-;/m1./s1
InChIKeyGAOMZOQSVIQGPE-XFULWGLBSA-N
XLogP3.18
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.81
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(S)-cyclopentyl-(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperazine;hydrochloride
CID 171167716
1-[(S)-cyclobutyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperazine
CID 95489813
1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,2-difluoroethyl]piperazine
CID 171283837
1-[(S)-cyclobutyl-(3,4-difluorophenyl)methyl]piperazine
CID 95471659
1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)propyl]piperazine;hydrochloride
CID 171173098
1-[(S)-cyclobutyl-(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]piperazine
CID 171180088
1-[(S)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperazine
CID 28799283
1-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperazine
CID 28799286
1-[(S)-(3-chloro-4-fluorophenyl)-cyclobutylmethyl]piperazine;hydrochloride
CID 171178825
1-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171303176
1-[(S)-cyclopentyl(2,3-dihydro-1-benzofuran-5-yl)methyl]piperazine;dihydrochloride
CID 171275740
(1R,2S)-2-amino-1-cyclobutyl-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethanol;hydrochloride
CID 171271590

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-cyclobutyl-(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperazine;hydrochloride?
The IUPAC name of 1-[(R)-cyclobutyl-(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperazine;hydrochloride (CID 171178024) is 1-[(R)-cyclobutyl-(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(R)-cyclobutyl-(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(R)-cyclobutyl-(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperazine;hydrochloride is Cl.FC1(F)Oc2ccc([C@@H](C3CCC3)N3CCNCC3)cc2O1.
What is the InChIKey of 1-[(R)-cyclobutyl-(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperazine;hydrochloride?
The InChIKey is GAOMZOQSVIQGPE-XFULWGLBSA-N. The full InChI is InChI=1S/C16H20F2N2O2.ClH/c17-16(18)21-13-5-4-12(10-14(13)22-16)15(11-2-1-3-11)20-8-6-19-7-9-20;/h4-5,10-11,15,19H,1-3,6-9H2;1H/t15-;/m1./s1.
What are the key properties of 1-[(R)-cyclobutyl-(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperazine;hydrochloride?
1-[(R)-cyclobutyl-(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperazine;hydrochloride has a molecular weight of 346.81 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-cyclobutyl-(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperazine;hydrochloride is sourced from PubChem (CID 171178024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).