1-[(S)-(2-bromo-4-fluorophenyl)-cyclopentylmethyl]piperazine

C16H22BrFN2 — CID 171163387

IUPAC1-[(S)-(2-bromo-4-fluorophenyl)-cyclopentylmethyl]piperazine
SMILESFc1ccc([C@H](C2CCCC2)N2CCNCC2)c(Br)c1
InChIInChI=1S/C16H22BrFN2/c17-15-11-13(18)5-6-14(15)16(12-3-1-2-4-12)20-9-7-19-8-10-20/h5-6,11-12,16,19H,1-4,7-10H2/t16-/m0/s1
InChIKeyHJGPUKYRBPPCKD-INIZCTEOSA-N
MW341.27 g/mol
LogP3.72
Rot. Bonds3

About 1-[(S)-(2-bromo-4-fluorophenyl)-cyclopentylmethyl]piperazine

1-[(S)-(2-bromo-4-fluorophenyl)-cyclopentylmethyl]piperazine (PubChem CID 171163387) has the molecular formula C16H22BrFN2 and a molecular weight of 341.27 g/mol. Its IUPAC name is 1-[(S)-(2-bromo-4-fluorophenyl)-cyclopentylmethyl]piperazine.

Molecular Properties

Compound Name1-[(S)-(2-bromo-4-fluorophenyl)-cyclopentylmethyl]piperazine
PubChem CID171163387
Molecular FormulaC16H22BrFN2
Molecular Weight341.27 g/mol
Exact Mass340.10
IUPAC Name1-[(S)-(2-bromo-4-fluorophenyl)-cyclopentylmethyl]piperazine
SMILESFc1ccc([C@H](C2CCCC2)N2CCNCC2)c(Br)c1
InChIInChI=1S/C16H22BrFN2/c17-15-11-13(18)5-6-14(15)16(12-3-1-2-4-12)20-9-7-19-8-10-20/h5-6,11-12,16,19H,1-4,7-10H2/t16-/m0/s1
InChIKeyHJGPUKYRBPPCKD-INIZCTEOSA-N
XLogP3.72
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.27
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(R)-(2-bromo-4-fluorophenyl)-cyclopentylmethyl]piperazine
CID 171168923
1-[(S)-(2-bromo-4-fluorophenyl)-cyclohexylmethyl]piperazine;hydrochloride
CID 171163412
1-[(R)-(2-bromo-5-fluorophenyl)-cyclopentylmethyl]piperazine
CID 171169175
1-[(R)-(2-bromo-5-fluorophenyl)-cyclohexylmethyl]piperazine;dihydrochloride
CID 171288497
1-[cyclobutyl-(2,4-difluorophenyl)methyl]piperazine
CID 82304452
1-[(S)-(2-bromo-4-chlorophenyl)-cyclopentylmethyl]piperazine;dihydrochloride
CID 171276766
1-[(S)-(2-chloro-4-fluorophenyl)-cyclohexylmethyl]piperazine
CID 171164424
1-[(S)-(2-chloro-5-fluorophenyl)-cyclopentylmethyl]piperazine
CID 171164593
1-[(S)-cyclopentyl-[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazine
CID 171166055
1-[(S)-(2-chloro-5-fluorophenyl)-cyclohexylmethyl]piperazine
CID 171164473
2-bromo-6-[(R)-cyclohexyl(piperazin-1-yl)methyl]-4-fluorophenol
CID 171300614
1-[(R)-cyclopentyl-(4-fluoro-2-methoxyphenyl)methyl]piperazine
CID 171170170

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(2-bromo-4-fluorophenyl)-cyclopentylmethyl]piperazine?
The IUPAC name of 1-[(S)-(2-bromo-4-fluorophenyl)-cyclopentylmethyl]piperazine (CID 171163387) is 1-[(S)-(2-bromo-4-fluorophenyl)-cyclopentylmethyl]piperazine.
What is the SMILES notation for 1-[(S)-(2-bromo-4-fluorophenyl)-cyclopentylmethyl]piperazine?
The canonical SMILES for 1-[(S)-(2-bromo-4-fluorophenyl)-cyclopentylmethyl]piperazine is Fc1ccc([C@H](C2CCCC2)N2CCNCC2)c(Br)c1.
What is the InChIKey of 1-[(S)-(2-bromo-4-fluorophenyl)-cyclopentylmethyl]piperazine?
The InChIKey is HJGPUKYRBPPCKD-INIZCTEOSA-N. The full InChI is InChI=1S/C16H22BrFN2/c17-15-11-13(18)5-6-14(15)16(12-3-1-2-4-12)20-9-7-19-8-10-20/h5-6,11-12,16,19H,1-4,7-10H2/t16-/m0/s1.
What are the key properties of 1-[(S)-(2-bromo-4-fluorophenyl)-cyclopentylmethyl]piperazine?
1-[(S)-(2-bromo-4-fluorophenyl)-cyclopentylmethyl]piperazine has a molecular weight of 341.27 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(2-bromo-4-fluorophenyl)-cyclopentylmethyl]piperazine is sourced from PubChem (CID 171163387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).