1-[(1S)-1-(3,4-difluorophenyl)propyl]piperazine;dihydrochloride

C13H20Cl2F2N2 — CID 171280439

IUPAC1-[(1S)-1-(3,4-difluorophenyl)propyl]piperazine;dihydrochloride
SMILESCC[C@@H](c1ccc(F)c(F)c1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C13H18F2N2.2ClH/c1-2-13(17-7-5-16-6-8-17)10-3-4-11(14)12(15)9-10;;/h3-4,9,13,16H,2,5-8H2,1H3;2*1H/t13-;;/m0../s1
InChIKeySACHMCQZYNEFIZ-GXKRWWSZSA-N
MW313.22 g/mol
LogP3.16
Rot. Bonds3

About 1-[(1S)-1-(3,4-difluorophenyl)propyl]piperazine;dihydrochloride

1-[(1S)-1-(3,4-difluorophenyl)propyl]piperazine;dihydrochloride (PubChem CID 171280439) has the molecular formula C13H20Cl2F2N2 and a molecular weight of 313.22 g/mol. Its IUPAC name is 1-[(1S)-1-(3,4-difluorophenyl)propyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(3,4-difluorophenyl)propyl]piperazine;dihydrochloride
PubChem CID171280439
Molecular FormulaC13H20Cl2F2N2
Molecular Weight313.22 g/mol
Exact Mass312.10
IUPAC Name1-[(1S)-1-(3,4-difluorophenyl)propyl]piperazine;dihydrochloride
SMILESCC[C@@H](c1ccc(F)c(F)c1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C13H18F2N2.2ClH/c1-2-13(17-7-5-16-6-8-17)10-3-4-11(14)12(15)9-10;;/h3-4,9,13,16H,2,5-8H2,1H3;2*1H/t13-;;/m0../s1
InChIKeySACHMCQZYNEFIZ-GXKRWWSZSA-N
XLogP3.16
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.22
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1S)-1-(3,4-difluorophenyl)propyl]piperazine
CID 95454803
1-[(1S)-1-(3-fluoro-4-methylphenyl)propyl]piperazine;dihydrochloride
CID 171277140
2-fluoro-4-[(1S)-1-piperazin-1-ylpropyl]phenol;hydrochloride
CID 171162748
1-[(1S)-1-(4-bromo-3-fluorophenyl)propyl]piperazine;dihydrochloride
CID 171275228
1-[(1S)-1-(3-chloro-4-fluorophenyl)propyl]piperazine
CID 96664875
1-[(1R)-1-(4-bromo-3-fluorophenyl)propyl]piperazine
CID 171168921
1-[(1R)-1-(3-fluoro-4-methoxyphenyl)propyl]piperazine;hydrochloride
CID 171168816
1-[(1R)-1-(3,4,5-trifluorophenyl)propyl]piperazine;dihydrochloride
CID 171290631
1-[1-(3,4-difluorophenyl)-3-methylbutyl]piperazine
CID 82305169
1-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]piperazine
CID 171171672
1-[(1S)-1-(3,4-difluorophenyl)hexyl]piperazine
CID 171166603
1-[(1R)-1-(3,4-difluorophenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
CID 171172047

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3,4-difluorophenyl)propyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-(3,4-difluorophenyl)propyl]piperazine;dihydrochloride (CID 171280439) is 1-[(1S)-1-(3,4-difluorophenyl)propyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-(3,4-difluorophenyl)propyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-(3,4-difluorophenyl)propyl]piperazine;dihydrochloride is CC[C@@H](c1ccc(F)c(F)c1)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1S)-1-(3,4-difluorophenyl)propyl]piperazine;dihydrochloride?
The InChIKey is SACHMCQZYNEFIZ-GXKRWWSZSA-N. The full InChI is InChI=1S/C13H18F2N2.2ClH/c1-2-13(17-7-5-16-6-8-17)10-3-4-11(14)12(15)9-10;;/h3-4,9,13,16H,2,5-8H2,1H3;2*1H/t13-;;/m0../s1.
What are the key properties of 1-[(1S)-1-(3,4-difluorophenyl)propyl]piperazine;dihydrochloride?
1-[(1S)-1-(3,4-difluorophenyl)propyl]piperazine;dihydrochloride has a molecular weight of 313.22 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(3,4-difluorophenyl)propyl]piperazine;dihydrochloride is sourced from PubChem (CID 171280439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).