1-[(1R)-1-(6-chloro-2-fluoro-3-methylphenyl)-3-methylbutyl]piperazine;dihydrochloride

C16H26Cl3FN2 — CID 171292553

IUPAC1-[(1R)-1-(6-chloro-2-fluoro-3-methylphenyl)-3-methylbutyl]piperazine;dihydrochloride
SMILESCc1ccc(Cl)c([C@@H](CC(C)C)N2CCNCC2)c1F.Cl.Cl
InChIInChI=1S/C16H24ClFN2.2ClH/c1-11(2)10-14(20-8-6-19-7-9-20)15-13(17)5-4-12(3)16(15)18;;/h4-5,11,14,19H,6-10H2,1-3H3;2*1H/t14-;;/m1../s1
InChIKeyXAZBZQHNEHZSHA-FMOMHUKBSA-N
MW371.76 g/mol
LogP4.62
Rot. Bonds4

About 1-[(1R)-1-(6-chloro-2-fluoro-3-methylphenyl)-3-methylbutyl]piperazine;dihydrochloride

1-[(1R)-1-(6-chloro-2-fluoro-3-methylphenyl)-3-methylbutyl]piperazine;dihydrochloride (PubChem CID 171292553) has the molecular formula C16H26Cl3FN2 and a molecular weight of 371.76 g/mol. Its IUPAC name is 1-[(1R)-1-(6-chloro-2-fluoro-3-methylphenyl)-3-methylbutyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1R)-1-(6-chloro-2-fluoro-3-methylphenyl)-3-methylbutyl]piperazine;dihydrochloride
PubChem CID171292553
Molecular FormulaC16H26Cl3FN2
Molecular Weight371.76 g/mol
Exact Mass370.11
IUPAC Name1-[(1R)-1-(6-chloro-2-fluoro-3-methylphenyl)-3-methylbutyl]piperazine;dihydrochloride
SMILESCc1ccc(Cl)c([C@@H](CC(C)C)N2CCNCC2)c1F.Cl.Cl
InChIInChI=1S/C16H24ClFN2.2ClH/c1-11(2)10-14(20-8-6-19-7-9-20)15-13(17)5-4-12(3)16(15)18;;/h4-5,11,14,19H,6-10H2,1-3H3;2*1H/t14-;;/m1../s1
InChIKeyXAZBZQHNEHZSHA-FMOMHUKBSA-N
XLogP4.62
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.76
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1R)-1-(3,6-dichloro-2-fluorophenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171296409
(3R)-3-(6-chloro-2-fluoro-3-methylphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306948
(4S)-4-(6-chloro-2-fluoro-3-methylphenyl)-4-piperazin-1-ylbutan-1-ol;hydrochloride
CID 171174652
1-[(1R)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine;dihydrochloride
CID 171292605
1-[(1S)-3-methyl-1-(2,3,5,6-tetrafluorophenyl)butyl]piperazine;hydrochloride
CID 171167050
1-[(1R)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine
CID 171171510
1-[(1S)-1-(2-chloro-3,6-difluorophenyl)-3-methylbutyl]piperazine;hydrochloride
CID 171166241
1-[(1S)-1-(3,6-dichloro-2-fluorophenyl)-3,3-difluoropropyl]piperazine
CID 171181398
1-[(1S)-1-(3,6-dichloro-2-fluorophenyl)propyl]piperazine;hydrochloride
CID 171167530
1-[(1S)-1-(6-chloro-2-fluoro-3-methylphenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171305449
1-[(1R)-1-(2-chloro-3,6-difluorophenyl)-3-methylbutyl]piperazine
CID 171171568
1-[(1S)-1-(3,6-dichloro-2-fluorophenyl)propyl]piperazine
CID 171167529

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(6-chloro-2-fluoro-3-methylphenyl)-3-methylbutyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1R)-1-(6-chloro-2-fluoro-3-methylphenyl)-3-methylbutyl]piperazine;dihydrochloride (CID 171292553) is 1-[(1R)-1-(6-chloro-2-fluoro-3-methylphenyl)-3-methylbutyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1R)-1-(6-chloro-2-fluoro-3-methylphenyl)-3-methylbutyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1R)-1-(6-chloro-2-fluoro-3-methylphenyl)-3-methylbutyl]piperazine;dihydrochloride is Cc1ccc(Cl)c([C@@H](CC(C)C)N2CCNCC2)c1F.Cl.Cl.
What is the InChIKey of 1-[(1R)-1-(6-chloro-2-fluoro-3-methylphenyl)-3-methylbutyl]piperazine;dihydrochloride?
The InChIKey is XAZBZQHNEHZSHA-FMOMHUKBSA-N. The full InChI is InChI=1S/C16H24ClFN2.2ClH/c1-11(2)10-14(20-8-6-19-7-9-20)15-13(17)5-4-12(3)16(15)18;;/h4-5,11,14,19H,6-10H2,1-3H3;2*1H/t14-;;/m1../s1.
What are the key properties of 1-[(1R)-1-(6-chloro-2-fluoro-3-methylphenyl)-3-methylbutyl]piperazine;dihydrochloride?
1-[(1R)-1-(6-chloro-2-fluoro-3-methylphenyl)-3-methylbutyl]piperazine;dihydrochloride has a molecular weight of 371.76 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(6-chloro-2-fluoro-3-methylphenyl)-3-methylbutyl]piperazine;dihydrochloride is sourced from PubChem (CID 171292553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).