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

C17H23ClF2N2O2 — CID 171167716

IUPAC1-[(S)-cyclopentyl-(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperazine;hydrochloride
SMILESCl.FC1(F)Oc2ccc([C@H](C3CCCC3)N3CCNCC3)cc2O1
InChIInChI=1S/C17H22F2N2O2.ClH/c18-17(19)22-14-6-5-13(11-15(14)23-17)16(12-3-1-2-4-12)21-9-7-20-8-10-21;/h5-6,11-12,16,20H,1-4,7-10H2;1H/t16-;/m0./s1
InChIKeyNPSWAOBSYVFPDE-NTISSMGPSA-N
MW360.83 g/mol
LogP3.57
Rot. Bonds3

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

1-[(S)-cyclopentyl-(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperazine;hydrochloride (PubChem CID 171167716) has the molecular formula C17H23ClF2N2O2 and a molecular weight of 360.83 g/mol. Its IUPAC name is 1-[(S)-cyclopentyl-(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(S)-cyclopentyl-(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperazine;hydrochloride
PubChem CID171167716
Molecular FormulaC17H23ClF2N2O2
Molecular Weight360.83 g/mol
Exact Mass360.14
IUPAC Name1-[(S)-cyclopentyl-(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperazine;hydrochloride
SMILESCl.FC1(F)Oc2ccc([C@H](C3CCCC3)N3CCNCC3)cc2O1
InChIInChI=1S/C17H22F2N2O2.ClH/c18-17(19)22-14-6-5-13(11-15(14)23-17)16(12-3-1-2-4-12)21-9-7-20-8-10-21;/h5-6,11-12,16,20H,1-4,7-10H2;1H/t16-;/m0./s1
InChIKeyNPSWAOBSYVFPDE-NTISSMGPSA-N
XLogP3.57
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.83
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(R)-cyclobutyl-(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperazine;hydrochloride
CID 171178024
1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,2-difluoroethyl]piperazine
CID 171283837
1-[(S)-cyclobutyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperazine
CID 95489813
1-[(S)-cyclopentyl(2,3-dihydro-1-benzofuran-5-yl)methyl]piperazine;dihydrochloride
CID 171275740
1-[(S)-cyclopentyl-(3,4-difluorophenyl)methyl]piperazine
CID 95483787
1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)propyl]piperazine;hydrochloride
CID 171173098
1-[(S)-cyclopentyl-(3,4-dibromophenyl)methyl]piperazine;dihydrochloride
CID 171283648
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)-cyclopentyl-(3,4-dichlorophenyl)methyl]piperazine;dihydrochloride
CID 171274925
4-[(R)-cyclopentyl(piperazin-1-yl)methyl]-2-fluorophenol;hydrochloride
CID 171168177
1-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171303176

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-cyclopentyl-(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperazine;hydrochloride?
The IUPAC name of 1-[(S)-cyclopentyl-(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperazine;hydrochloride (CID 171167716) is 1-[(S)-cyclopentyl-(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(S)-cyclopentyl-(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(S)-cyclopentyl-(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperazine;hydrochloride is Cl.FC1(F)Oc2ccc([C@H](C3CCCC3)N3CCNCC3)cc2O1.
What is the InChIKey of 1-[(S)-cyclopentyl-(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperazine;hydrochloride?
The InChIKey is NPSWAOBSYVFPDE-NTISSMGPSA-N. The full InChI is InChI=1S/C17H22F2N2O2.ClH/c18-17(19)22-14-6-5-13(11-15(14)23-17)16(12-3-1-2-4-12)21-9-7-20-8-10-21;/h5-6,11-12,16,20H,1-4,7-10H2;1H/t16-;/m0./s1.
What are the key properties of 1-[(S)-cyclopentyl-(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperazine;hydrochloride?
1-[(S)-cyclopentyl-(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperazine;hydrochloride has a molecular weight of 360.83 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-cyclopentyl-(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperazine;hydrochloride is sourced from PubChem (CID 171167716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).