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

C16H22BrFN2O — CID 171289452

IUPAC1-[(R)-(3-bromo-5-fluorophenyl)-(oxan-4-yl)methyl]piperazine
SMILESFc1cc(Br)cc([C@@H](C2CCOCC2)N2CCNCC2)c1
InChIInChI=1S/C16H22BrFN2O/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/t16-/m1/s1
InChIKeyWFKMKJKKBKNYLL-MRXNPFEDSA-N
MW357.27 g/mol
LogP2.96
Rot. Bonds3

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

1-[(R)-(3-bromo-5-fluorophenyl)-(oxan-4-yl)methyl]piperazine (PubChem CID 171289452) has the molecular formula C16H22BrFN2O and a molecular weight of 357.27 g/mol. Its IUPAC name is 1-[(R)-(3-bromo-5-fluorophenyl)-(oxan-4-yl)methyl]piperazine.

Molecular Properties

Compound Name1-[(R)-(3-bromo-5-fluorophenyl)-(oxan-4-yl)methyl]piperazine
PubChem CID171289452
Molecular FormulaC16H22BrFN2O
Molecular Weight357.27 g/mol
Exact Mass356.09
IUPAC Name1-[(R)-(3-bromo-5-fluorophenyl)-(oxan-4-yl)methyl]piperazine
SMILESFc1cc(Br)cc([C@@H](C2CCOCC2)N2CCNCC2)c1
InChIInChI=1S/C16H22BrFN2O/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/t16-/m1/s1
InChIKeyWFKMKJKKBKNYLL-MRXNPFEDSA-N
XLogP2.96
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.27
LogP ≤ 52.96
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;dihydrochloride
CID 171289453
1-[(S)-(3-bromo-5-fluorophenyl)-cyclopentylmethyl]piperazine;hydrochloride
CID 171164020
1-[(R)-(3-bromo-5-fluorophenyl)-cyclopentylmethyl]piperazine;dihydrochloride
CID 171289449
2-bromo-4-fluoro-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171300618
1-[(R)-(3,5-dimethylphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171288161
1-[(R)-(3-bromo-2,6-difluorophenyl)-(oxan-4-yl)methyl]piperazine
CID 171290327
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

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-(3-bromo-5-fluorophenyl)-(oxan-4-yl)methyl]piperazine?
The IUPAC name of 1-[(R)-(3-bromo-5-fluorophenyl)-(oxan-4-yl)methyl]piperazine (CID 171289452) is 1-[(R)-(3-bromo-5-fluorophenyl)-(oxan-4-yl)methyl]piperazine.
What is the SMILES notation for 1-[(R)-(3-bromo-5-fluorophenyl)-(oxan-4-yl)methyl]piperazine?
The canonical SMILES for 1-[(R)-(3-bromo-5-fluorophenyl)-(oxan-4-yl)methyl]piperazine is Fc1cc(Br)cc([C@@H](C2CCOCC2)N2CCNCC2)c1.
What is the InChIKey of 1-[(R)-(3-bromo-5-fluorophenyl)-(oxan-4-yl)methyl]piperazine?
The InChIKey is WFKMKJKKBKNYLL-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H22BrFN2O/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/t16-/m1/s1.
What are the key properties of 1-[(R)-(3-bromo-5-fluorophenyl)-(oxan-4-yl)methyl]piperazine?
1-[(R)-(3-bromo-5-fluorophenyl)-(oxan-4-yl)methyl]piperazine has a molecular weight of 357.27 g/mol, XLogP of 2.96, 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 is sourced from PubChem (CID 171289452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).