1-[(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)-3-methylbutyl]piperazine;hydrochloride

C16H25BrClFN2 — CID 171164572

IUPAC1-[(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)-3-methylbutyl]piperazine;hydrochloride
SMILESCc1cc(Br)cc([C@H](CC(C)C)N2CCNCC2)c1F.Cl
InChIInChI=1S/C16H24BrFN2.ClH/c1-11(2)8-15(20-6-4-19-5-7-20)14-10-13(17)9-12(3)16(14)18;/h9-11,15,19H,4-8H2,1-3H3;1H/t15-;/m0./s1
InChIKeyATTBQPVPFUUMDJ-RSAXXLAASA-N
MW379.75 g/mol
LogP4.31
Rot. Bonds4

About 1-[(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)-3-methylbutyl]piperazine;hydrochloride

1-[(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)-3-methylbutyl]piperazine;hydrochloride (PubChem CID 171164572) has the molecular formula C16H25BrClFN2 and a molecular weight of 379.75 g/mol. Its IUPAC name is 1-[(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)-3-methylbutyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)-3-methylbutyl]piperazine;hydrochloride
PubChem CID171164572
Molecular FormulaC16H25BrClFN2
Molecular Weight379.75 g/mol
Exact Mass378.09
IUPAC Name1-[(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)-3-methylbutyl]piperazine;hydrochloride
SMILESCc1cc(Br)cc([C@H](CC(C)C)N2CCNCC2)c1F.Cl
InChIInChI=1S/C16H24BrFN2.ClH/c1-11(2)8-15(20-6-4-19-5-7-20)14-10-13(17)9-12(3)16(14)18;/h9-11,15,19H,4-8H2,1-3H3;1H/t15-;/m0./s1
InChIKeyATTBQPVPFUUMDJ-RSAXXLAASA-N
XLogP4.31
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.75
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)-3,3-difluoropropyl]piperazine
CID 171179509
1-[(1R)-1-(5-bromo-2-fluoro-3-methylphenyl)propyl]piperazine;hydrochloride
CID 171169920
1-[(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)-2-cyclopropylethyl]piperazine;hydrochloride
CID 171164566
1-[(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)butyl]piperazine
CID 171164555
1-[(1R)-1-(3-bromo-2-fluorophenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171289332
2,4-dibromo-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol
CID 171272167
4-bromo-2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171285516
1-[(1R)-1-(5-bromo-2-fluoro-3-methylphenyl)prop-2-enyl]piperazine;hydrochloride
CID 171169928
1-[(1R)-1-(2-bromo-5-fluorophenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171288505
1-[(1S)-1-(5-bromo-2-chlorophenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171276906
1-[(1R)-1-(2-bromo-4-fluorophenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171287501
1-[(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)prop-2-enyl]piperazine
CID 171164539

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)-3-methylbutyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)-3-methylbutyl]piperazine;hydrochloride (CID 171164572) is 1-[(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)-3-methylbutyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)-3-methylbutyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)-3-methylbutyl]piperazine;hydrochloride is Cc1cc(Br)cc([C@H](CC(C)C)N2CCNCC2)c1F.Cl.
What is the InChIKey of 1-[(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)-3-methylbutyl]piperazine;hydrochloride?
The InChIKey is ATTBQPVPFUUMDJ-RSAXXLAASA-N. The full InChI is InChI=1S/C16H24BrFN2.ClH/c1-11(2)8-15(20-6-4-19-5-7-20)14-10-13(17)9-12(3)16(14)18;/h9-11,15,19H,4-8H2,1-3H3;1H/t15-;/m0./s1.
What are the key properties of 1-[(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)-3-methylbutyl]piperazine;hydrochloride?
1-[(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)-3-methylbutyl]piperazine;hydrochloride has a molecular weight of 379.75 g/mol, XLogP of 4.31, 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)-3-methylbutyl]piperazine;hydrochloride is sourced from PubChem (CID 171164572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).