1-[(R)-(3-bromo-5-fluorophenyl)-cyclopentylmethyl]piperazine;dihydrochloride

C16H24BrCl2FN2 — CID 171289449

IUPAC1-[(R)-(3-bromo-5-fluorophenyl)-cyclopentylmethyl]piperazine;dihydrochloride
SMILESCl.Cl.Fc1cc(Br)cc([C@@H](C2CCCC2)N2CCNCC2)c1
InChIInChI=1S/C16H22BrFN2.2ClH/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;2*1H/t16-;;/m1../s1
InChIKeyTTWJGYUDLXYZSX-GGMCWBHBSA-N
MW414.19 g/mol
LogP4.57
Rot. Bonds3

About 1-[(R)-(3-bromo-5-fluorophenyl)-cyclopentylmethyl]piperazine;dihydrochloride

1-[(R)-(3-bromo-5-fluorophenyl)-cyclopentylmethyl]piperazine;dihydrochloride (PubChem CID 171289449) has the molecular formula C16H24BrCl2FN2 and a molecular weight of 414.19 g/mol. Its IUPAC name is 1-[(R)-(3-bromo-5-fluorophenyl)-cyclopentylmethyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(R)-(3-bromo-5-fluorophenyl)-cyclopentylmethyl]piperazine;dihydrochloride
PubChem CID171289449
Molecular FormulaC16H24BrCl2FN2
Molecular Weight414.19 g/mol
Exact Mass412.05
IUPAC Name1-[(R)-(3-bromo-5-fluorophenyl)-cyclopentylmethyl]piperazine;dihydrochloride
SMILESCl.Cl.Fc1cc(Br)cc([C@@H](C2CCCC2)N2CCNCC2)c1
InChIInChI=1S/C16H22BrFN2.2ClH/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;2*1H/t16-;;/m1../s1
InChIKeyTTWJGYUDLXYZSX-GGMCWBHBSA-N
XLogP4.57
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.19
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(S)-(3-bromo-5-fluorophenyl)-cyclopentylmethyl]piperazine;hydrochloride
CID 171164020
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-[(R)-(3-bromo-5-fluorophenyl)-cyclopentylmethyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(R)-(3-bromo-5-fluorophenyl)-cyclopentylmethyl]piperazine;dihydrochloride (CID 171289449) is 1-[(R)-(3-bromo-5-fluorophenyl)-cyclopentylmethyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(R)-(3-bromo-5-fluorophenyl)-cyclopentylmethyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(R)-(3-bromo-5-fluorophenyl)-cyclopentylmethyl]piperazine;dihydrochloride is Cl.Cl.Fc1cc(Br)cc([C@@H](C2CCCC2)N2CCNCC2)c1.
What is the InChIKey of 1-[(R)-(3-bromo-5-fluorophenyl)-cyclopentylmethyl]piperazine;dihydrochloride?
The InChIKey is TTWJGYUDLXYZSX-GGMCWBHBSA-N. The full InChI is InChI=1S/C16H22BrFN2.2ClH/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;2*1H/t16-;;/m1../s1.
What are the key properties of 1-[(R)-(3-bromo-5-fluorophenyl)-cyclopentylmethyl]piperazine;dihydrochloride?
1-[(R)-(3-bromo-5-fluorophenyl)-cyclopentylmethyl]piperazine;dihydrochloride has a molecular weight of 414.19 g/mol, XLogP of 4.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-(3-bromo-5-fluorophenyl)-cyclopentylmethyl]piperazine;dihydrochloride is sourced from PubChem (CID 171289449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).