1-[(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)butyl]piperazine

C15H22BrFN2 — CID 171164555

IUPAC1-[(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)butyl]piperazine
SMILESCCC[C@@H](c1cc(Br)cc(C)c1F)N1CCNCC1
InChIInChI=1S/C15H22BrFN2/c1-3-4-14(19-7-5-18-6-8-19)13-10-12(16)9-11(2)15(13)17/h9-10,14,18H,3-8H2,1-2H3/t14-/m0/s1
InChIKeyPRTNLFYAVSGRBC-AWEZNQCLSA-N
MW329.26 g/mol
LogP3.64
Rot. Bonds4

About 1-[(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)butyl]piperazine

1-[(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)butyl]piperazine (PubChem CID 171164555) has the molecular formula C15H22BrFN2 and a molecular weight of 329.26 g/mol. Its IUPAC name is 1-[(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)butyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)butyl]piperazine
PubChem CID171164555
Molecular FormulaC15H22BrFN2
Molecular Weight329.26 g/mol
Exact Mass328.10
IUPAC Name1-[(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)butyl]piperazine
SMILESCCC[C@@H](c1cc(Br)cc(C)c1F)N1CCNCC1
InChIInChI=1S/C15H22BrFN2/c1-3-4-14(19-7-5-18-6-8-19)13-10-12(16)9-11(2)15(13)17/h9-10,14,18H,3-8H2,1-2H3/t14-/m0/s1
InChIKeyPRTNLFYAVSGRBC-AWEZNQCLSA-N
XLogP3.64
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.26
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1R)-1-(5-bromo-2-fluoro-3-methylphenyl)propyl]piperazine;hydrochloride
CID 171169920
1-[(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)-3,3-difluoropropyl]piperazine
CID 171179509
1-[(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)-3-methylbutyl]piperazine;hydrochloride
CID 171164572
1-[(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)-2-cyclopropylethyl]piperazine;hydrochloride
CID 171164566
1-[(1S)-1-(3-bromo-2-fluorophenyl)butyl]piperazine;dihydrochloride
CID 171276705
2,4-dibromo-6-[(1S)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171272164
4-bromo-2-chloro-6-[(1S)-1-piperazin-1-ylbutyl]phenol
CID 171297743
1-[(1R)-1-(2-bromo-4-fluorophenyl)butyl]piperazine
CID 171168887
1-[(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)prop-2-enyl]piperazine
CID 171164539
1-[(1S)-1-(2-bromo-4-fluorophenyl)butyl]piperazine
CID 171163371
1-[(1R)-1-(2-bromo-5-fluorophenyl)butyl]piperazine
CID 171169151
1-[(1R)-1-(2-bromo-4-fluorophenyl)butyl]piperazine;dihydrochloride
CID 171287499

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)butyl]piperazine?
The IUPAC name of 1-[(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)butyl]piperazine (CID 171164555) is 1-[(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)butyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)butyl]piperazine?
The canonical SMILES for 1-[(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)butyl]piperazine is CCC[C@@H](c1cc(Br)cc(C)c1F)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)butyl]piperazine?
The InChIKey is PRTNLFYAVSGRBC-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H22BrFN2/c1-3-4-14(19-7-5-18-6-8-19)13-10-12(16)9-11(2)15(13)17/h9-10,14,18H,3-8H2,1-2H3/t14-/m0/s1.
What are the key properties of 1-[(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)butyl]piperazine?
1-[(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)butyl]piperazine has a molecular weight of 329.26 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)butyl]piperazine is sourced from PubChem (CID 171164555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).