1-[(1S)-1-(2,4-difluorophenyl)-2-methylbutyl]piperazine;dihydrochloride

C15H24Cl2F2N2 — CID 171305031

IUPAC1-[(1S)-1-(2,4-difluorophenyl)-2-methylbutyl]piperazine;dihydrochloride
SMILESCCC(C)[C@@H](c1ccc(F)cc1F)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H22F2N2.2ClH/c1-3-11(2)15(19-8-6-18-7-9-19)13-5-4-12(16)10-14(13)17;;/h4-5,10-11,15,18H,3,6-9H2,1-2H3;2*1H/t11?,15-;;/m0../s1
InChIKeyYBBKUEANRUGIGM-QEDFBYNOSA-N
MW341.27 g/mol
LogP3.80
Rot. Bonds4

About 1-[(1S)-1-(2,4-difluorophenyl)-2-methylbutyl]piperazine;dihydrochloride

1-[(1S)-1-(2,4-difluorophenyl)-2-methylbutyl]piperazine;dihydrochloride (PubChem CID 171305031) has the molecular formula C15H24Cl2F2N2 and a molecular weight of 341.27 g/mol. Its IUPAC name is 1-[(1S)-1-(2,4-difluorophenyl)-2-methylbutyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(2,4-difluorophenyl)-2-methylbutyl]piperazine;dihydrochloride
PubChem CID171305031
Molecular FormulaC15H24Cl2F2N2
Molecular Weight341.27 g/mol
Exact Mass340.13
IUPAC Name1-[(1S)-1-(2,4-difluorophenyl)-2-methylbutyl]piperazine;dihydrochloride
SMILESCCC(C)[C@@H](c1ccc(F)cc1F)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H22F2N2.2ClH/c1-3-11(2)15(19-8-6-18-7-9-19)13-5-4-12(16)10-14(13)17;;/h4-5,10-11,15,18H,3,6-9H2,1-2H3;2*1H/t11?,15-;;/m0../s1
InChIKeyYBBKUEANRUGIGM-QEDFBYNOSA-N
XLogP3.80
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.27
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1S)-1-(2,5-difluorophenyl)-2-methylbutyl]piperazine
CID 171305268
1-[(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylbutyl]piperazine;dihydrochloride
CID 171305445
1-[(1R)-1-(5-fluoro-2-methylphenyl)-2-methylbutyl]piperazine
CID 171304510
1-[(1S)-2-methyl-1-(2,4,5-trifluorophenyl)butyl]piperazine
CID 171305480
1-[(1S)-2-methyl-1-(2,3,5-trifluorophenyl)butyl]piperazine
CID 171305310
1-[(1S)-2-methyl-1-(2,4,6-trifluorophenyl)butyl]piperazine;dihydrochloride
CID 171305299
1-[(1S)-1-(2,4-difluorophenyl)ethyl]piperazine;hydrochloride
CID 171162993
1-[(1R)-1-(2-fluoro-5-iodophenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171304933
1-[(1S)-1-(3-fluorophenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171305039
1-[(1S)-1-(2-fluoro-4-methoxyphenyl)-2-methylpentyl]piperazine;hydrochloride
CID 171163196
1-[(1S)-2-methyl-1-(2-methylphenyl)butyl]piperazine;dihydrochloride
CID 171305477
4-[(1R)-2-methyl-1-piperazin-1-ylbutyl]benzene-1,3-diol;dihydrochloride
CID 171304317

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2,4-difluorophenyl)-2-methylbutyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-(2,4-difluorophenyl)-2-methylbutyl]piperazine;dihydrochloride (CID 171305031) is 1-[(1S)-1-(2,4-difluorophenyl)-2-methylbutyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-(2,4-difluorophenyl)-2-methylbutyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-(2,4-difluorophenyl)-2-methylbutyl]piperazine;dihydrochloride is CCC(C)[C@@H](c1ccc(F)cc1F)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1S)-1-(2,4-difluorophenyl)-2-methylbutyl]piperazine;dihydrochloride?
The InChIKey is YBBKUEANRUGIGM-QEDFBYNOSA-N. The full InChI is InChI=1S/C15H22F2N2.2ClH/c1-3-11(2)15(19-8-6-18-7-9-19)13-5-4-12(16)10-14(13)17;;/h4-5,10-11,15,18H,3,6-9H2,1-2H3;2*1H/t11?,15-;;/m0../s1.
What are the key properties of 1-[(1S)-1-(2,4-difluorophenyl)-2-methylbutyl]piperazine;dihydrochloride?
1-[(1S)-1-(2,4-difluorophenyl)-2-methylbutyl]piperazine;dihydrochloride has a molecular weight of 341.27 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(2,4-difluorophenyl)-2-methylbutyl]piperazine;dihydrochloride is sourced from PubChem (CID 171305031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).