1-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butyl]piperazine

C15H20F2N2O2 — CID 171167683

IUPAC1-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butyl]piperazine
SMILESCCC[C@@H](c1ccc2c(c1)OC(F)(F)O2)N1CCNCC1
InChIInChI=1S/C15H20F2N2O2/c1-2-3-12(19-8-6-18-7-9-19)11-4-5-13-14(10-11)21-15(16,17)20-13/h4-5,10,12,18H,2-3,6-9H2,1H3/t12-/m0/s1
InChIKeyHTJBKVZGQSEBHC-LBPRGKRZSA-N
MW298.33 g/mol
LogP2.75
Rot. Bonds4

About 1-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butyl]piperazine

1-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butyl]piperazine (PubChem CID 171167683) has the molecular formula C15H20F2N2O2 and a molecular weight of 298.33 g/mol. Its IUPAC name is 1-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butyl]piperazine
PubChem CID171167683
Molecular FormulaC15H20F2N2O2
Molecular Weight298.33 g/mol
Exact Mass298.15
IUPAC Name1-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butyl]piperazine
SMILESCCC[C@@H](c1ccc2c(c1)OC(F)(F)O2)N1CCNCC1
InChIInChI=1S/C15H20F2N2O2/c1-2-3-12(19-8-6-18-7-9-19)11-4-5-13-14(10-11)21-15(16,17)20-13/h4-5,10,12,18H,2-3,6-9H2,1H3/t12-/m0/s1
InChIKeyHTJBKVZGQSEBHC-LBPRGKRZSA-N
XLogP2.75
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)hexyl]piperazine;dihydrochloride
CID 171308434
1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)propyl]piperazine;hydrochloride
CID 171173098
(4R)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-piperazin-1-ylbutan-1-ol;hydrochloride
CID 171174112
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
1-[(1R)-1-(1,3-benzodioxol-5-yl)butyl]piperazine;dihydrochloride
CID 171297110
1-[(1R)-1-(4-bromo-3-fluorophenyl)butyl]piperazine
CID 171168943
1-[(1S)-1-(4-iodophenyl)butyl]piperazine
CID 171276051
2,2-difluoro-5-pentan-2-yl-1,3-benzodioxole
CID 134360540
1-[(1R)-1-(3-chloro-4-fluorophenyl)butyl]piperazine;hydrochloride
CID 171168852
1-[(R)-cyclobutyl-(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperazine;hydrochloride
CID 171178024
1-[(S)-cyclopentyl-(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperazine;hydrochloride
CID 171167716

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butyl]piperazine?
The IUPAC name of 1-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butyl]piperazine (CID 171167683) is 1-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butyl]piperazine?
The canonical SMILES for 1-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butyl]piperazine is CCC[C@@H](c1ccc2c(c1)OC(F)(F)O2)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butyl]piperazine?
The InChIKey is HTJBKVZGQSEBHC-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H20F2N2O2/c1-2-3-12(19-8-6-18-7-9-19)11-4-5-13-14(10-11)21-15(16,17)20-13/h4-5,10,12,18H,2-3,6-9H2,1H3/t12-/m0/s1.
What are the key properties of 1-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butyl]piperazine?
1-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butyl]piperazine has a molecular weight of 298.33 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butyl]piperazine is sourced from PubChem (CID 171167683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).