1-[(R)-(3-bromo-5-fluorophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride

C16H24BrCl2FN2O — CID 171289453

IUPAC1-[(R)-(3-bromo-5-fluorophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
SMILESCl.Cl.Fc1cc(Br)cc([C@@H](C2CCOCC2)N2CCNCC2)c1
InChIInChI=1S/C16H22BrFN2O.2ClH/c17-14-9-13(10-15(18)11-14)16(12-1-7-21-8-2-12)20-5-3-19-4-6-20;;/h9-12,16,19H,1-8H2;2*1H/t16-;;/m1../s1
InChIKeyWKDYAVOZDNDMLB-GGMCWBHBSA-N
MW430.19 g/mol
LogP3.80
Rot. Bonds3

About 1-[(R)-(3-bromo-5-fluorophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride

1-[(R)-(3-bromo-5-fluorophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride (PubChem CID 171289453) has the molecular formula C16H24BrCl2FN2O and a molecular weight of 430.19 g/mol. Its IUPAC name is 1-[(R)-(3-bromo-5-fluorophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(R)-(3-bromo-5-fluorophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
PubChem CID171289453
Molecular FormulaC16H24BrCl2FN2O
Molecular Weight430.19 g/mol
Exact Mass428.04
IUPAC Name1-[(R)-(3-bromo-5-fluorophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
SMILESCl.Cl.Fc1cc(Br)cc([C@@H](C2CCOCC2)N2CCNCC2)c1
InChIInChI=1S/C16H22BrFN2O.2ClH/c17-14-9-13(10-15(18)11-14)16(12-1-7-21-8-2-12)20-5-3-19-4-6-20;;/h9-12,16,19H,1-8H2;2*1H/t16-;;/m1../s1
InChIKeyWKDYAVOZDNDMLB-GGMCWBHBSA-N
XLogP3.80
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.19
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(R)-(3-bromo-5-fluorophenyl)-(oxan-4-yl)methyl]piperazine
CID 171289452
1-[(S)-(3-bromo-5-fluorophenyl)-cyclopentylmethyl]piperazine;hydrochloride
CID 171164020
1-[(R)-(3-bromo-5-fluorophenyl)-cyclopentylmethyl]piperazine;dihydrochloride
CID 171289449
1-[(R)-(3,5-dimethylphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171288161
2-bromo-4-fluoro-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171300618
1-[(S)-(3-chloro-5-fluorophenyl)-cyclopropylmethyl]piperazine;dihydrochloride
CID 171277324
1-[(R)-(3,5-dimethoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171286306
1-[(S)-(3,5-dimethoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171273678
2,4-dibromo-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171284788
1-[(R)-(3-bromo-4-chlorophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171289486
2,4-dibromo-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]aniline;dihydrochloride
CID 171286163
1-[(R)-(3-chloro-5-fluorophenyl)-cyclobutylmethyl]piperazine;dihydrochloride
CID 171289950

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-(3-bromo-5-fluorophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(R)-(3-bromo-5-fluorophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride (CID 171289453) is 1-[(R)-(3-bromo-5-fluorophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(R)-(3-bromo-5-fluorophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(R)-(3-bromo-5-fluorophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride is Cl.Cl.Fc1cc(Br)cc([C@@H](C2CCOCC2)N2CCNCC2)c1.
What is the InChIKey of 1-[(R)-(3-bromo-5-fluorophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride?
The InChIKey is WKDYAVOZDNDMLB-GGMCWBHBSA-N. The full InChI is InChI=1S/C16H22BrFN2O.2ClH/c17-14-9-13(10-15(18)11-14)16(12-1-7-21-8-2-12)20-5-3-19-4-6-20;;/h9-12,16,19H,1-8H2;2*1H/t16-;;/m1../s1.
What are the key properties of 1-[(R)-(3-bromo-5-fluorophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride?
1-[(R)-(3-bromo-5-fluorophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride has a molecular weight of 430.19 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-(3-bromo-5-fluorophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride is sourced from PubChem (CID 171289453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).