1-[(1S)-1-(6-bromo-1,3-benzodioxol-5-yl)-3-fluoropropyl]piperazine;hydrochloride

C14H19BrClFN2O2 — CID 171167246

IUPAC1-[(1S)-1-(6-bromo-1,3-benzodioxol-5-yl)-3-fluoropropyl]piperazine;hydrochloride
SMILESCl.FCC[C@@H](c1cc2c(cc1Br)OCO2)N1CCNCC1
InChIInChI=1S/C14H18BrFN2O2.ClH/c15-11-8-14-13(19-9-20-14)7-10(11)12(1-2-16)18-5-3-17-4-6-18;/h7-8,12,17H,1-6,9H2;1H/t12-;/m0./s1
InChIKeyLEGBPVOCRDXFGE-YDALLXLXSA-N
MW381.67 g/mol
LogP2.91
Rot. Bonds4

About 1-[(1S)-1-(6-bromo-1,3-benzodioxol-5-yl)-3-fluoropropyl]piperazine;hydrochloride

1-[(1S)-1-(6-bromo-1,3-benzodioxol-5-yl)-3-fluoropropyl]piperazine;hydrochloride (PubChem CID 171167246) has the molecular formula C14H19BrClFN2O2 and a molecular weight of 381.67 g/mol. Its IUPAC name is 1-[(1S)-1-(6-bromo-1,3-benzodioxol-5-yl)-3-fluoropropyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(6-bromo-1,3-benzodioxol-5-yl)-3-fluoropropyl]piperazine;hydrochloride
PubChem CID171167246
Molecular FormulaC14H19BrClFN2O2
Molecular Weight381.67 g/mol
Exact Mass380.03
IUPAC Name1-[(1S)-1-(6-bromo-1,3-benzodioxol-5-yl)-3-fluoropropyl]piperazine;hydrochloride
SMILESCl.FCC[C@@H](c1cc2c(cc1Br)OCO2)N1CCNCC1
InChIInChI=1S/C14H18BrFN2O2.ClH/c15-11-8-14-13(19-9-20-14)7-10(11)12(1-2-16)18-5-3-17-4-6-18;/h7-8,12,17H,1-6,9H2;1H/t12-;/m0./s1
InChIKeyLEGBPVOCRDXFGE-YDALLXLXSA-N
XLogP2.91
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.67
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)hexyl]piperazine
CID 171308271
1-[(1S)-1-(6-bromo-1,3-benzodioxol-5-yl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171294894
1-[(1S)-1-(2-bromo-5-chlorophenyl)-3-fluoropropyl]piperazine;hydrochloride
CID 171163964
1-[(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)ethyl]piperazine
CID 171294888
1-[(1R)-1-(6-chloro-1,3-benzodioxol-5-yl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171172810
1-[(1S)-1-(2-bromo-4-chlorophenyl)-3-fluoropropyl]piperazine
CID 171163975
1-[(1R)-1-(2-bromo-4-methylphenyl)-3-fluoropropyl]piperazine
CID 171169042
1-[(1R)-1-(2-bromo-5-methoxyphenyl)-3-fluoropropyl]piperazine;hydrochloride
CID 171169936
(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)-3-fluoropropan-1-amine;hydrochloride
CID 171213193
1-[(R)-(6-bromo-1,3-benzodioxol-5-yl)-cyclopentylmethyl]piperazine;dihydrochloride
CID 171294905
1-[(R)-(6-bromo-1,3-benzodioxol-5-yl)-cyclohexylmethyl]piperazine;dihydrochloride
CID 171294907
1-[(1S)-1-(2-bromo-4,5-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171162712

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(6-bromo-1,3-benzodioxol-5-yl)-3-fluoropropyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1S)-1-(6-bromo-1,3-benzodioxol-5-yl)-3-fluoropropyl]piperazine;hydrochloride (CID 171167246) is 1-[(1S)-1-(6-bromo-1,3-benzodioxol-5-yl)-3-fluoropropyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1S)-1-(6-bromo-1,3-benzodioxol-5-yl)-3-fluoropropyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1S)-1-(6-bromo-1,3-benzodioxol-5-yl)-3-fluoropropyl]piperazine;hydrochloride is Cl.FCC[C@@H](c1cc2c(cc1Br)OCO2)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-(6-bromo-1,3-benzodioxol-5-yl)-3-fluoropropyl]piperazine;hydrochloride?
The InChIKey is LEGBPVOCRDXFGE-YDALLXLXSA-N. The full InChI is InChI=1S/C14H18BrFN2O2.ClH/c15-11-8-14-13(19-9-20-14)7-10(11)12(1-2-16)18-5-3-17-4-6-18;/h7-8,12,17H,1-6,9H2;1H/t12-;/m0./s1.
What are the key properties of 1-[(1S)-1-(6-bromo-1,3-benzodioxol-5-yl)-3-fluoropropyl]piperazine;hydrochloride?
1-[(1S)-1-(6-bromo-1,3-benzodioxol-5-yl)-3-fluoropropyl]piperazine;hydrochloride has a molecular weight of 381.67 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(6-bromo-1,3-benzodioxol-5-yl)-3-fluoropropyl]piperazine;hydrochloride is sourced from PubChem (CID 171167246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).