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

C16H26Cl3FN2 — CID 171305449

IUPAC1-[(1S)-1-(6-chloro-2-fluoro-3-methylphenyl)-2-methylbutyl]piperazine;dihydrochloride
SMILESCCC(C)[C@@H](c1c(Cl)ccc(C)c1F)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H24ClFN2.2ClH/c1-4-11(2)16(20-9-7-19-8-10-20)14-13(17)6-5-12(3)15(14)18;;/h5-6,11,16,19H,4,7-10H2,1-3H3;2*1H/t11?,16-;;/m0../s1
InChIKeyJYSNZEHFQIHVSU-SLPHDULSSA-N
MW371.76 g/mol
LogP4.62
Rot. Bonds4

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

1-[(1S)-1-(6-chloro-2-fluoro-3-methylphenyl)-2-methylbutyl]piperazine;dihydrochloride (PubChem CID 171305449) has the molecular formula C16H26Cl3FN2 and a molecular weight of 371.76 g/mol. Its IUPAC name is 1-[(1S)-1-(6-chloro-2-fluoro-3-methylphenyl)-2-methylbutyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(6-chloro-2-fluoro-3-methylphenyl)-2-methylbutyl]piperazine;dihydrochloride
PubChem CID171305449
Molecular FormulaC16H26Cl3FN2
Molecular Weight371.76 g/mol
Exact Mass370.11
IUPAC Name1-[(1S)-1-(6-chloro-2-fluoro-3-methylphenyl)-2-methylbutyl]piperazine;dihydrochloride
SMILESCCC(C)[C@@H](c1c(Cl)ccc(C)c1F)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H24ClFN2.2ClH/c1-4-11(2)16(20-9-7-19-8-10-20)14-13(17)6-5-12(3)15(14)18;;/h5-6,11,16,19H,4,7-10H2,1-3H3;2*1H/t11?,16-;;/m0../s1
InChIKeyJYSNZEHFQIHVSU-SLPHDULSSA-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)-2-methyl-1-(2,3,4,5,6-pentafluorophenyl)butyl]piperazine;dihydrochloride
CID 171304731
1-[(1S)-1-(2,6-dimethylphenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171305273
1-[(1R)-1-(6-chloro-2-fluoro-3-methylphenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171292553
1-[(1R)-1-(3-chloro-4-fluorophenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171304375
1-[(1R)-1-(4-fluoro-3-methylphenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171304499
(3R)-3-(6-chloro-2-fluoro-3-methylphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306948
1-[(1S)-2-methyl-1-(2,4,6-trifluorophenyl)butyl]piperazine;dihydrochloride
CID 171305299
1-[(1R)-1-(3,5-dichloro-4-pyridinyl)-2-methylbutyl]piperazine
CID 171304524
1-[(1S)-1-(3,6-dichloro-2-fluorophenyl)propyl]piperazine;hydrochloride
CID 171167530
1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-2-methylpentyl]piperazine;hydrochloride
CID 171166423
1-[(1S)-1-(6-chloro-2-fluoro-3-methylphenyl)prop-2-enyl]piperazine;hydrochloride
CID 171166092
1-[(1R)-1-(5-fluoro-2-methylphenyl)-2-methylbutyl]piperazine
CID 171304510

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(6-chloro-2-fluoro-3-methylphenyl)-2-methylbutyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-(6-chloro-2-fluoro-3-methylphenyl)-2-methylbutyl]piperazine;dihydrochloride (CID 171305449) is 1-[(1S)-1-(6-chloro-2-fluoro-3-methylphenyl)-2-methylbutyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-(6-chloro-2-fluoro-3-methylphenyl)-2-methylbutyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-(6-chloro-2-fluoro-3-methylphenyl)-2-methylbutyl]piperazine;dihydrochloride is CCC(C)[C@@H](c1c(Cl)ccc(C)c1F)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1S)-1-(6-chloro-2-fluoro-3-methylphenyl)-2-methylbutyl]piperazine;dihydrochloride?
The InChIKey is JYSNZEHFQIHVSU-SLPHDULSSA-N. The full InChI is InChI=1S/C16H24ClFN2.2ClH/c1-4-11(2)16(20-9-7-19-8-10-20)14-13(17)6-5-12(3)15(14)18;;/h5-6,11,16,19H,4,7-10H2,1-3H3;2*1H/t11?,16-;;/m0../s1.
What are the key properties of 1-[(1S)-1-(6-chloro-2-fluoro-3-methylphenyl)-2-methylbutyl]piperazine;dihydrochloride?
1-[(1S)-1-(6-chloro-2-fluoro-3-methylphenyl)-2-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-[(1S)-1-(6-chloro-2-fluoro-3-methylphenyl)-2-methylbutyl]piperazine;dihydrochloride is sourced from PubChem (CID 171305449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).