(4R)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-piperazin-1-ylbutan-1-ol;hydrochloride

C15H21ClF2N2O3 — CID 171174112

IUPAC(4R)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-piperazin-1-ylbutan-1-ol;hydrochloride
SMILESCl.OCCC[C@H](c1ccc2c(c1)OC(F)(F)O2)N1CCNCC1
InChIInChI=1S/C15H20F2N2O3.ClH/c16-15(17)21-13-4-3-11(10-14(13)22-15)12(2-1-9-20)19-7-5-18-6-8-19;/h3-4,10,12,18,20H,1-2,5-9H2;1H/t12-;/m1./s1
InChIKeyDADBMKVFQHBGBJ-UTONKHPSSA-N
MW350.79 g/mol
LogP2.15
Rot. Bonds5

About (4R)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-piperazin-1-ylbutan-1-ol;hydrochloride

(4R)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-piperazin-1-ylbutan-1-ol;hydrochloride (PubChem CID 171174112) has the molecular formula C15H21ClF2N2O3 and a molecular weight of 350.79 g/mol. Its IUPAC name is (4R)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-piperazin-1-ylbutan-1-ol;hydrochloride.

Molecular Properties

Compound Name(4R)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-piperazin-1-ylbutan-1-ol;hydrochloride
PubChem CID171174112
Molecular FormulaC15H21ClF2N2O3
Molecular Weight350.79 g/mol
Exact Mass350.12
IUPAC Name(4R)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-piperazin-1-ylbutan-1-ol;hydrochloride
SMILESCl.OCCC[C@H](c1ccc2c(c1)OC(F)(F)O2)N1CCNCC1
InChIInChI=1S/C15H20F2N2O3.ClH/c16-15(17)21-13-4-3-11(10-14(13)22-15)12(2-1-9-20)19-7-5-18-6-8-19;/h3-4,10,12,18,20H,1-2,5-9H2;1H/t12-;/m1./s1
InChIKeyDADBMKVFQHBGBJ-UTONKHPSSA-N
XLogP2.15
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.79
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4R)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-piperazin-1-ylbutan-1-ol;hydrochloride with MolForge

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Related Compounds

1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)hexyl]piperazine;dihydrochloride
CID 171308434
1-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butyl]piperazine
CID 171167683
1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)propyl]piperazine;hydrochloride
CID 171173098
1-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171303176
1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)but-3-enyl]piperazine;hydrochloride
CID 171173110
(4R)-4-(4-fluoro-3-methylphenyl)-4-piperazin-1-ylbutan-1-ol;hydrochloride
CID 171173568
(4S)-4-piperazin-1-yl-4-(3,4,5-trifluorophenyl)butan-1-ol;hydrochloride
CID 171174457
(4S)-4-(3-fluoro-4-methoxyphenyl)-4-piperazin-1-ylbutan-1-ol;hydrochloride
CID 171174249
1-[(S)-cyclopentyl-(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperazine;hydrochloride
CID 171167716
1-[(R)-cyclobutyl-(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperazine;hydrochloride
CID 171178024
(4R)-4-[3-chloro-4-(trifluoromethyl)phenyl]-4-piperazin-1-ylbutan-1-ol
CID 171174087
(4R)-4-piperazin-1-yl-4-[4-(trifluoromethoxy)phenyl]butan-1-ol;hydrochloride
CID 171173829

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-piperazin-1-ylbutan-1-ol;hydrochloride?
The IUPAC name of (4R)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-piperazin-1-ylbutan-1-ol;hydrochloride (CID 171174112) is (4R)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-piperazin-1-ylbutan-1-ol;hydrochloride.
What is the SMILES notation for (4R)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-piperazin-1-ylbutan-1-ol;hydrochloride?
The canonical SMILES for (4R)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-piperazin-1-ylbutan-1-ol;hydrochloride is Cl.OCCC[C@H](c1ccc2c(c1)OC(F)(F)O2)N1CCNCC1.
What is the InChIKey of (4R)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-piperazin-1-ylbutan-1-ol;hydrochloride?
The InChIKey is DADBMKVFQHBGBJ-UTONKHPSSA-N. The full InChI is InChI=1S/C15H20F2N2O3.ClH/c16-15(17)21-13-4-3-11(10-14(13)22-15)12(2-1-9-20)19-7-5-18-6-8-19;/h3-4,10,12,18,20H,1-2,5-9H2;1H/t12-;/m1./s1.
What are the key properties of (4R)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-piperazin-1-ylbutan-1-ol;hydrochloride?
(4R)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-piperazin-1-ylbutan-1-ol;hydrochloride has a molecular weight of 350.79 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-piperazin-1-ylbutan-1-ol;hydrochloride is sourced from PubChem (CID 171174112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).