1-[(1S)-1-(2-bromo-3-fluorophenyl)-3-methylbutyl]piperazine;hydrochloride

C15H23BrClFN2 — CID 171164385

IUPAC1-[(1S)-1-(2-bromo-3-fluorophenyl)-3-methylbutyl]piperazine;hydrochloride
SMILESCC(C)C[C@@H](c1cccc(F)c1Br)N1CCNCC1.Cl
InChIInChI=1S/C15H22BrFN2.ClH/c1-11(2)10-14(19-8-6-18-7-9-19)12-4-3-5-13(17)15(12)16;/h3-5,11,14,18H,6-10H2,1-2H3;1H/t14-;/m0./s1
InChIKeyDAOJBJMNQQELPK-UQKRIMTDSA-N
MW365.72 g/mol
LogP4.00
Rot. Bonds4

About 1-[(1S)-1-(2-bromo-3-fluorophenyl)-3-methylbutyl]piperazine;hydrochloride

1-[(1S)-1-(2-bromo-3-fluorophenyl)-3-methylbutyl]piperazine;hydrochloride (PubChem CID 171164385) has the molecular formula C15H23BrClFN2 and a molecular weight of 365.72 g/mol. Its IUPAC name is 1-[(1S)-1-(2-bromo-3-fluorophenyl)-3-methylbutyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(2-bromo-3-fluorophenyl)-3-methylbutyl]piperazine;hydrochloride
PubChem CID171164385
Molecular FormulaC15H23BrClFN2
Molecular Weight365.72 g/mol
Exact Mass364.07
IUPAC Name1-[(1S)-1-(2-bromo-3-fluorophenyl)-3-methylbutyl]piperazine;hydrochloride
SMILESCC(C)C[C@@H](c1cccc(F)c1Br)N1CCNCC1.Cl
InChIInChI=1S/C15H22BrFN2.ClH/c1-11(2)10-14(19-8-6-18-7-9-19)12-4-3-5-13(17)15(12)16;/h3-5,11,14,18H,6-10H2,1-2H3;1H/t14-;/m0./s1
InChIKeyDAOJBJMNQQELPK-UQKRIMTDSA-N
XLogP4.00
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.72
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1S)-1-(2-bromo-3-fluorophenyl)-4-methylpentyl]piperazine
CID 171310131
1-[(1R)-1-(3-bromo-2-fluorophenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171289332
1-[(1R)-1-(2-bromophenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171285088
(3S)-3-(2-bromo-3-fluorophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306035
1-[(1R)-1-(2-bromo-3-fluorophenyl)but-3-enyl]piperazine;dihydrochloride
CID 171289859
1-[(1R)-1-(2,6-difluorophenyl)-3-methylbutyl]piperazine
CID 171169542
1-[(1R)-1-(2-bromo-3-fluorophenyl)-3-methylbut-3-enyl]piperazine
CID 171289876
2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol
CID 171274668
1-[(1R)-3-methyl-1-naphthalen-1-ylbutyl]piperazine;dihydrochloride
CID 171294063
1-[(1R)-1-(2-bromo-5-fluorophenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171288505
1-[(1R)-1-(2-bromo-4-fluorophenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171287501
1-[(1R)-1-(5-chloro-2-fluorophenyl)-3-methylbutyl]piperazine;hydrochloride
CID 171169098

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2-bromo-3-fluorophenyl)-3-methylbutyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1S)-1-(2-bromo-3-fluorophenyl)-3-methylbutyl]piperazine;hydrochloride (CID 171164385) is 1-[(1S)-1-(2-bromo-3-fluorophenyl)-3-methylbutyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1S)-1-(2-bromo-3-fluorophenyl)-3-methylbutyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1S)-1-(2-bromo-3-fluorophenyl)-3-methylbutyl]piperazine;hydrochloride is CC(C)C[C@@H](c1cccc(F)c1Br)N1CCNCC1.Cl.
What is the InChIKey of 1-[(1S)-1-(2-bromo-3-fluorophenyl)-3-methylbutyl]piperazine;hydrochloride?
The InChIKey is DAOJBJMNQQELPK-UQKRIMTDSA-N. The full InChI is InChI=1S/C15H22BrFN2.ClH/c1-11(2)10-14(19-8-6-18-7-9-19)12-4-3-5-13(17)15(12)16;/h3-5,11,14,18H,6-10H2,1-2H3;1H/t14-;/m0./s1.
What are the key properties of 1-[(1S)-1-(2-bromo-3-fluorophenyl)-3-methylbutyl]piperazine;hydrochloride?
1-[(1S)-1-(2-bromo-3-fluorophenyl)-3-methylbutyl]piperazine;hydrochloride has a molecular weight of 365.72 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(2-bromo-3-fluorophenyl)-3-methylbutyl]piperazine;hydrochloride is sourced from PubChem (CID 171164385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).