1-[(1R)-1-(2-bromo-5-fluorophenyl)-3-methylbutyl]piperazine;dihydrochloride

C15H24BrCl2FN2 — CID 171288505

IUPAC1-[(1R)-1-(2-bromo-5-fluorophenyl)-3-methylbutyl]piperazine;dihydrochloride
SMILESCC(C)C[C@H](c1cc(F)ccc1Br)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H22BrFN2.2ClH/c1-11(2)9-15(19-7-5-18-6-8-19)13-10-12(17)3-4-14(13)16;;/h3-4,10-11,15,18H,5-9H2,1-2H3;2*1H/t15-;;/m1../s1
InChIKeyPWKNIWRWIWFNNY-QCUBGVIVSA-N
MW402.18 g/mol
LogP4.42
Rot. Bonds4

About 1-[(1R)-1-(2-bromo-5-fluorophenyl)-3-methylbutyl]piperazine;dihydrochloride

1-[(1R)-1-(2-bromo-5-fluorophenyl)-3-methylbutyl]piperazine;dihydrochloride (PubChem CID 171288505) has the molecular formula C15H24BrCl2FN2 and a molecular weight of 402.18 g/mol. Its IUPAC name is 1-[(1R)-1-(2-bromo-5-fluorophenyl)-3-methylbutyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1R)-1-(2-bromo-5-fluorophenyl)-3-methylbutyl]piperazine;dihydrochloride
PubChem CID171288505
Molecular FormulaC15H24BrCl2FN2
Molecular Weight402.18 g/mol
Exact Mass400.05
IUPAC Name1-[(1R)-1-(2-bromo-5-fluorophenyl)-3-methylbutyl]piperazine;dihydrochloride
SMILESCC(C)C[C@H](c1cc(F)ccc1Br)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H22BrFN2.2ClH/c1-11(2)9-15(19-7-5-18-6-8-19)13-10-12(17)3-4-14(13)16;;/h3-4,10-11,15,18H,5-9H2,1-2H3;2*1H/t15-;;/m1../s1
InChIKeyPWKNIWRWIWFNNY-QCUBGVIVSA-N
XLogP4.42
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.18
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1R)-1-(2-bromo-4-fluorophenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171287501
1-[(1R)-1-(2-bromo-5-fluorophenyl)-2-fluoroethyl]piperazine;dihydrochloride
CID 171275863
4-fluoro-2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol
CID 171162803
1-[(1R)-1-(2-bromo-5-fluorophenyl)butyl]piperazine
CID 171169151
1-[(1R)-1-(5-fluoro-2-methoxyphenyl)-3-methylbutyl]piperazine;hydrochloride
CID 171170121
1-[(1R)-1-(2-bromo-5-fluorophenyl)ethyl]piperazine;dihydrochloride
CID 171288485
1-[(1S)-1-(2-bromo-5-fluorophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171302555
1-[(1R)-1-(2-bromo-5-fluorophenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
CID 171169211
1-[(1R)-1-(2-bromo-5-fluorophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171288510
1-[(1R)-1-(2-bromo-5-fluorophenyl)hexyl]piperazine;dihydrochloride
CID 171307633
1-[(1R)-1-(2-bromophenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171285088
1-[(1S)-1-(2-bromo-5-fluorophenyl)pentyl]piperazine
CID 171163752

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(2-bromo-5-fluorophenyl)-3-methylbutyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1R)-1-(2-bromo-5-fluorophenyl)-3-methylbutyl]piperazine;dihydrochloride (CID 171288505) is 1-[(1R)-1-(2-bromo-5-fluorophenyl)-3-methylbutyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1R)-1-(2-bromo-5-fluorophenyl)-3-methylbutyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1R)-1-(2-bromo-5-fluorophenyl)-3-methylbutyl]piperazine;dihydrochloride is CC(C)C[C@H](c1cc(F)ccc1Br)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1R)-1-(2-bromo-5-fluorophenyl)-3-methylbutyl]piperazine;dihydrochloride?
The InChIKey is PWKNIWRWIWFNNY-QCUBGVIVSA-N. The full InChI is InChI=1S/C15H22BrFN2.2ClH/c1-11(2)9-15(19-7-5-18-6-8-19)13-10-12(17)3-4-14(13)16;;/h3-4,10-11,15,18H,5-9H2,1-2H3;2*1H/t15-;;/m1../s1.
What are the key properties of 1-[(1R)-1-(2-bromo-5-fluorophenyl)-3-methylbutyl]piperazine;dihydrochloride?
1-[(1R)-1-(2-bromo-5-fluorophenyl)-3-methylbutyl]piperazine;dihydrochloride has a molecular weight of 402.18 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(2-bromo-5-fluorophenyl)-3-methylbutyl]piperazine;dihydrochloride is sourced from PubChem (CID 171288505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).