1-[(S)-(3-bromo-5-fluorophenyl)-cyclopentylmethyl]piperazine;hydrochloride

C16H23BrClFN2 — CID 171164020

IUPAC1-[(S)-(3-bromo-5-fluorophenyl)-cyclopentylmethyl]piperazine;hydrochloride
SMILESCl.Fc1cc(Br)cc([C@H](C2CCCC2)N2CCNCC2)c1
InChIInChI=1S/C16H22BrFN2.ClH/c17-14-9-13(10-15(18)11-14)16(12-3-1-2-4-12)20-7-5-19-6-8-20;/h9-12,16,19H,1-8H2;1H/t16-;/m0./s1
InChIKeyXBCJRTUKQYOTQF-NTISSMGPSA-N
MW377.73 g/mol
LogP4.15
Rot. Bonds3

About 1-[(S)-(3-bromo-5-fluorophenyl)-cyclopentylmethyl]piperazine;hydrochloride

1-[(S)-(3-bromo-5-fluorophenyl)-cyclopentylmethyl]piperazine;hydrochloride (PubChem CID 171164020) has the molecular formula C16H23BrClFN2 and a molecular weight of 377.73 g/mol. Its IUPAC name is 1-[(S)-(3-bromo-5-fluorophenyl)-cyclopentylmethyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(S)-(3-bromo-5-fluorophenyl)-cyclopentylmethyl]piperazine;hydrochloride
PubChem CID171164020
Molecular FormulaC16H23BrClFN2
Molecular Weight377.73 g/mol
Exact Mass376.07
IUPAC Name1-[(S)-(3-bromo-5-fluorophenyl)-cyclopentylmethyl]piperazine;hydrochloride
SMILESCl.Fc1cc(Br)cc([C@H](C2CCCC2)N2CCNCC2)c1
InChIInChI=1S/C16H22BrFN2.ClH/c17-14-9-13(10-15(18)11-14)16(12-3-1-2-4-12)20-7-5-19-6-8-20;/h9-12,16,19H,1-8H2;1H/t16-;/m0./s1
InChIKeyXBCJRTUKQYOTQF-NTISSMGPSA-N
XLogP4.15
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.73
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(R)-(3-bromo-5-fluorophenyl)-cyclopentylmethyl]piperazine;dihydrochloride
CID 171289449
1-[(R)-(3-bromo-5-fluorophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171289453
1-[(R)-(3-bromo-5-fluorophenyl)-(oxan-4-yl)methyl]piperazine
CID 171289452
1-[(R)-(3-chloro-5-fluorophenyl)-cyclobutylmethyl]piperazine;dihydrochloride
CID 171289950
1-[(S)-cyclohexyl-(3-fluorophenyl)methyl]piperazine;hydrochloride
CID 171163455
1-[(S)-(5-bromo-3-pyridinyl)-cyclopentylmethyl]piperazine;dihydrochloride
CID 171272910
1-[(S)-(4-bromo-2,6-difluorophenyl)-cyclohexylmethyl]piperazine
CID 171165147
1-[(S)-(3-chloro-5-fluorophenyl)-cyclopropylmethyl]piperazine;dihydrochloride
CID 171277324
1-[(S)-cyclopentyl-(3,4-dibromophenyl)methyl]piperazine;dihydrochloride
CID 171283648
1-[(S)-cyclohexyl-(3,4-dibromophenyl)methyl]piperazine;dihydrochloride
CID 171283650
1-[(R)-cyclohexyl-(3,4-dibromophenyl)methyl]piperazine;dihydrochloride
CID 171296270
1-[(R)-(2-bromo-5-fluorophenyl)-cyclohexylmethyl]piperazine;dihydrochloride
CID 171288497

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(3-bromo-5-fluorophenyl)-cyclopentylmethyl]piperazine;hydrochloride?
The IUPAC name of 1-[(S)-(3-bromo-5-fluorophenyl)-cyclopentylmethyl]piperazine;hydrochloride (CID 171164020) is 1-[(S)-(3-bromo-5-fluorophenyl)-cyclopentylmethyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(S)-(3-bromo-5-fluorophenyl)-cyclopentylmethyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(S)-(3-bromo-5-fluorophenyl)-cyclopentylmethyl]piperazine;hydrochloride is Cl.Fc1cc(Br)cc([C@H](C2CCCC2)N2CCNCC2)c1.
What is the InChIKey of 1-[(S)-(3-bromo-5-fluorophenyl)-cyclopentylmethyl]piperazine;hydrochloride?
The InChIKey is XBCJRTUKQYOTQF-NTISSMGPSA-N. The full InChI is InChI=1S/C16H22BrFN2.ClH/c17-14-9-13(10-15(18)11-14)16(12-3-1-2-4-12)20-7-5-19-6-8-20;/h9-12,16,19H,1-8H2;1H/t16-;/m0./s1.
What are the key properties of 1-[(S)-(3-bromo-5-fluorophenyl)-cyclopentylmethyl]piperazine;hydrochloride?
1-[(S)-(3-bromo-5-fluorophenyl)-cyclopentylmethyl]piperazine;hydrochloride has a molecular weight of 377.73 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(3-bromo-5-fluorophenyl)-cyclopentylmethyl]piperazine;hydrochloride is sourced from PubChem (CID 171164020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).