1-[(S)-(3-bromo-2,6-difluorophenyl)-cyclopentylmethyl]piperazine;dihydrochloride

C16H23BrCl2F2N2 — CID 171277699

IUPAC1-[(S)-(3-bromo-2,6-difluorophenyl)-cyclopentylmethyl]piperazine;dihydrochloride
SMILESCl.Cl.Fc1ccc(Br)c(F)c1[C@H](C1CCCC1)N1CCNCC1
InChIInChI=1S/C16H21BrF2N2.2ClH/c17-12-5-6-13(18)14(15(12)19)16(11-3-1-2-4-11)21-9-7-20-8-10-21;;/h5-6,11,16,20H,1-4,7-10H2;2*1H/t16-;;/m0../s1
InChIKeyDVLCUZBUHLLZBN-SQKCAUCHSA-N
MW432.18 g/mol
LogP4.71
Rot. Bonds3

About 1-[(S)-(3-bromo-2,6-difluorophenyl)-cyclopentylmethyl]piperazine;dihydrochloride

1-[(S)-(3-bromo-2,6-difluorophenyl)-cyclopentylmethyl]piperazine;dihydrochloride (PubChem CID 171277699) has the molecular formula C16H23BrCl2F2N2 and a molecular weight of 432.18 g/mol. Its IUPAC name is 1-[(S)-(3-bromo-2,6-difluorophenyl)-cyclopentylmethyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(S)-(3-bromo-2,6-difluorophenyl)-cyclopentylmethyl]piperazine;dihydrochloride
PubChem CID171277699
Molecular FormulaC16H23BrCl2F2N2
Molecular Weight432.18 g/mol
Exact Mass430.04
IUPAC Name1-[(S)-(3-bromo-2,6-difluorophenyl)-cyclopentylmethyl]piperazine;dihydrochloride
SMILESCl.Cl.Fc1ccc(Br)c(F)c1[C@H](C1CCCC1)N1CCNCC1
InChIInChI=1S/C16H21BrF2N2.2ClH/c17-12-5-6-13(18)14(15(12)19)16(11-3-1-2-4-11)21-9-7-20-8-10-21;;/h5-6,11,16,20H,1-4,7-10H2;2*1H/t16-;;/m0../s1
InChIKeyDVLCUZBUHLLZBN-SQKCAUCHSA-N
XLogP4.71
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.18
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-[(R)-(3-bromo-2,6-difluorophenyl)-cyclobutylmethyl]piperazine;hydrochloride
CID 171176169
1-[(S)-cyclohexyl-(2,3,6-trifluorophenyl)methyl]piperazine;hydrochloride
CID 171164678
1-[(R)-cyclopentyl-(2,3,6-trifluorophenyl)methyl]piperazine
CID 171170017
1-[(R)-(3-bromo-2,6-difluorophenyl)-(oxan-4-yl)methyl]piperazine
CID 171290327
1-[(S)-cyclopentyl-(2,6-difluoro-3-methylphenyl)methyl]piperazine;hydrochloride
CID 171166678
1-[(R)-cyclopentyl-(2,6-difluoro-3-methylphenyl)methyl]piperazine;hydrochloride
CID 171171848
1-[(R)-cyclohexyl-(2,6-difluoro-3-methylphenyl)methyl]piperazine;dihydrochloride
CID 171293020
1-[(S)-cyclopropyl-(2,3,6-trifluorophenyl)methyl]piperazine
CID 171277670
1-[(R)-(3-chloro-2,6-difluorophenyl)-cyclobutylmethyl]piperazine;hydrochloride
CID 171176993
1-[(R)-(3-chloro-2,6-difluorophenyl)-cyclohexylmethyl]piperazine
CID 171171500
1-[(S)-(3-chloro-2,6-difluorophenyl)-cyclobutylmethyl]piperazine;hydrochloride
CID 171180317
2-[(R)-cyclohexyl(piperazin-1-yl)methyl]-3,6-difluorophenol;dihydrochloride
CID 171300095

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(3-bromo-2,6-difluorophenyl)-cyclopentylmethyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(S)-(3-bromo-2,6-difluorophenyl)-cyclopentylmethyl]piperazine;dihydrochloride (CID 171277699) is 1-[(S)-(3-bromo-2,6-difluorophenyl)-cyclopentylmethyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(S)-(3-bromo-2,6-difluorophenyl)-cyclopentylmethyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(S)-(3-bromo-2,6-difluorophenyl)-cyclopentylmethyl]piperazine;dihydrochloride is Cl.Cl.Fc1ccc(Br)c(F)c1[C@H](C1CCCC1)N1CCNCC1.
What is the InChIKey of 1-[(S)-(3-bromo-2,6-difluorophenyl)-cyclopentylmethyl]piperazine;dihydrochloride?
The InChIKey is DVLCUZBUHLLZBN-SQKCAUCHSA-N. The full InChI is InChI=1S/C16H21BrF2N2.2ClH/c17-12-5-6-13(18)14(15(12)19)16(11-3-1-2-4-11)21-9-7-20-8-10-21;;/h5-6,11,16,20H,1-4,7-10H2;2*1H/t16-;;/m0../s1.
What are the key properties of 1-[(S)-(3-bromo-2,6-difluorophenyl)-cyclopentylmethyl]piperazine;dihydrochloride?
1-[(S)-(3-bromo-2,6-difluorophenyl)-cyclopentylmethyl]piperazine;dihydrochloride has a molecular weight of 432.18 g/mol, XLogP of 4.71, 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-2,6-difluorophenyl)-cyclopentylmethyl]piperazine;dihydrochloride is sourced from PubChem (CID 171277699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).