1-[(1S)-1-(4-chloro-3-fluorophenyl)-4-methylpentyl]piperazine;dihydrochloride

C16H26Cl3FN2 — CID 171310312

IUPAC1-[(1S)-1-(4-chloro-3-fluorophenyl)-4-methylpentyl]piperazine;dihydrochloride
SMILESCC(C)CC[C@@H](c1ccc(Cl)c(F)c1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H24ClFN2.2ClH/c1-12(2)3-6-16(20-9-7-19-8-10-20)13-4-5-14(17)15(18)11-13;;/h4-5,11-12,16,19H,3,6-10H2,1-2H3;2*1H/t16-;;/m0../s1
InChIKeyYDTFVNYPUVEBLD-SQKCAUCHSA-N
MW371.76 g/mol
LogP4.71
Rot. Bonds5

About 1-[(1S)-1-(4-chloro-3-fluorophenyl)-4-methylpentyl]piperazine;dihydrochloride

1-[(1S)-1-(4-chloro-3-fluorophenyl)-4-methylpentyl]piperazine;dihydrochloride (PubChem CID 171310312) has the molecular formula C16H26Cl3FN2 and a molecular weight of 371.76 g/mol. Its IUPAC name is 1-[(1S)-1-(4-chloro-3-fluorophenyl)-4-methylpentyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(4-chloro-3-fluorophenyl)-4-methylpentyl]piperazine;dihydrochloride
PubChem CID171310312
Molecular FormulaC16H26Cl3FN2
Molecular Weight371.76 g/mol
Exact Mass370.11
IUPAC Name1-[(1S)-1-(4-chloro-3-fluorophenyl)-4-methylpentyl]piperazine;dihydrochloride
SMILESCC(C)CC[C@@H](c1ccc(Cl)c(F)c1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H24ClFN2.2ClH/c1-12(2)3-6-16(20-9-7-19-8-10-20)13-4-5-14(17)15(18)11-13;;/h4-5,11-12,16,19H,3,6-10H2,1-2H3;2*1H/t16-;;/m0../s1
InChIKeyYDTFVNYPUVEBLD-SQKCAUCHSA-N
XLogP4.71
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.76
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1R)-1-(4-fluoro-3-methylphenyl)-4-methylpentyl]piperazine
CID 171310881
1-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]piperazine;hydrochloride
CID 171166411
1-[(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-4-methylpentyl]piperazine;dihydrochloride
CID 171311036
1-[(1R)-1-(3-chloro-4-fluorophenyl)butyl]piperazine;hydrochloride
CID 171168852
1-[(1S)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-4-methylpentyl]piperazine
CID 171310503
1-[(1R)-1-(3-chloro-5-fluorophenyl)-4-methylpentyl]piperazine
CID 171310903
1-[(1R)-1-(3,4-dichlorophenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171287565
1-[(1R)-1-(4-chloro-3-methylphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171172632
1-[(1R)-1-(3-chloro-4-fluorophenyl)-2-fluoroethyl]piperazine;dihydrochloride
CID 171274950
1-[1-(3,4-difluorophenyl)-3-methylbutyl]piperazine
CID 82305169
1-[(1R)-1-(3-bromophenyl)-4-methylpentyl]piperazine;dihydrochloride
CID 171310660
1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylpentyl]piperazine
CID 171310993

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(4-chloro-3-fluorophenyl)-4-methylpentyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-(4-chloro-3-fluorophenyl)-4-methylpentyl]piperazine;dihydrochloride (CID 171310312) is 1-[(1S)-1-(4-chloro-3-fluorophenyl)-4-methylpentyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-(4-chloro-3-fluorophenyl)-4-methylpentyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-(4-chloro-3-fluorophenyl)-4-methylpentyl]piperazine;dihydrochloride is CC(C)CC[C@@H](c1ccc(Cl)c(F)c1)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1S)-1-(4-chloro-3-fluorophenyl)-4-methylpentyl]piperazine;dihydrochloride?
The InChIKey is YDTFVNYPUVEBLD-SQKCAUCHSA-N. The full InChI is InChI=1S/C16H24ClFN2.2ClH/c1-12(2)3-6-16(20-9-7-19-8-10-20)13-4-5-14(17)15(18)11-13;;/h4-5,11-12,16,19H,3,6-10H2,1-2H3;2*1H/t16-;;/m0../s1.
What are the key properties of 1-[(1S)-1-(4-chloro-3-fluorophenyl)-4-methylpentyl]piperazine;dihydrochloride?
1-[(1S)-1-(4-chloro-3-fluorophenyl)-4-methylpentyl]piperazine;dihydrochloride has a molecular weight of 371.76 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(4-chloro-3-fluorophenyl)-4-methylpentyl]piperazine;dihydrochloride is sourced from PubChem (CID 171310312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).