1-[(1S)-1-(3,5-difluorophenyl)hexyl]piperazine;hydrochloride

C16H25ClF2N2 — CID 171164403

IUPAC1-[(1S)-1-(3,5-difluorophenyl)hexyl]piperazine;hydrochloride
SMILESCCCCC[C@@H](c1cc(F)cc(F)c1)N1CCNCC1.Cl
InChIInChI=1S/C16H24F2N2.ClH/c1-2-3-4-5-16(20-8-6-19-7-9-20)13-10-14(17)12-15(18)11-13;/h10-12,16,19H,2-9H2,1H3;1H/t16-;/m0./s1
InChIKeyJWNCWWABAHZNCD-NTISSMGPSA-N
MW318.84 g/mol
LogP3.91
Rot. Bonds6

About 1-[(1S)-1-(3,5-difluorophenyl)hexyl]piperazine;hydrochloride

1-[(1S)-1-(3,5-difluorophenyl)hexyl]piperazine;hydrochloride (PubChem CID 171164403) has the molecular formula C16H25ClF2N2 and a molecular weight of 318.84 g/mol. Its IUPAC name is 1-[(1S)-1-(3,5-difluorophenyl)hexyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(3,5-difluorophenyl)hexyl]piperazine;hydrochloride
PubChem CID171164403
Molecular FormulaC16H25ClF2N2
Molecular Weight318.84 g/mol
Exact Mass318.17
IUPAC Name1-[(1S)-1-(3,5-difluorophenyl)hexyl]piperazine;hydrochloride
SMILESCCCCC[C@@H](c1cc(F)cc(F)c1)N1CCNCC1.Cl
InChIInChI=1S/C16H24F2N2.ClH/c1-2-3-4-5-16(20-8-6-19-7-9-20)13-10-14(17)12-15(18)11-13;/h10-12,16,19H,2-9H2,1H3;1H/t16-;/m0./s1
InChIKeyJWNCWWABAHZNCD-NTISSMGPSA-N
XLogP3.91
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.84
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(1S)-1-(3,5-difluorophenyl)butyl]piperazine
CID 171164364
1-[(1S)-1-(3-bromo-5-fluorophenyl)pentyl]piperazine;dihydrochloride
CID 171309031
1-[(1S)-1-(3,4,5-trifluorophenyl)hexyl]piperazine
CID 171164996
1-[(1R)-1-(3-chloro-5-fluorophenyl)pentyl]piperazine
CID 171169830
1-[(1R)-1-(2,3,5-trifluorophenyl)hexyl]piperazine;dihydrochloride
CID 171307818
1-[(1S)-1-(2,3,5-trifluorophenyl)hexyl]piperazine;dihydrochloride
CID 171309116
1-[(1S)-1-(3,4-difluorophenyl)hexyl]piperazine
CID 171166603
1-[(1S)-1-(3-chloro-5-fluorophenyl)butyl]piperazine;dihydrochloride
CID 171277333
1-[(1S)-1-(3,5-difluorophenyl)hept-6-enyl]piperazine
CID 171164418
1-[(1S)-1-(3,5-difluorophenyl)-3-fluoropropyl]piperazine
CID 171164456
1-[(1S)-1-(3,5-difluorophenyl)-2-fluoroethyl]piperazine;hydrochloride
CID 171181888
1-[(1R)-1-(2,3,5-trifluorophenyl)hexyl]piperazine
CID 171170057

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3,5-difluorophenyl)hexyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1S)-1-(3,5-difluorophenyl)hexyl]piperazine;hydrochloride (CID 171164403) is 1-[(1S)-1-(3,5-difluorophenyl)hexyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1S)-1-(3,5-difluorophenyl)hexyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1S)-1-(3,5-difluorophenyl)hexyl]piperazine;hydrochloride is CCCCC[C@@H](c1cc(F)cc(F)c1)N1CCNCC1.Cl.
What is the InChIKey of 1-[(1S)-1-(3,5-difluorophenyl)hexyl]piperazine;hydrochloride?
The InChIKey is JWNCWWABAHZNCD-NTISSMGPSA-N. The full InChI is InChI=1S/C16H24F2N2.ClH/c1-2-3-4-5-16(20-8-6-19-7-9-20)13-10-14(17)12-15(18)11-13;/h10-12,16,19H,2-9H2,1H3;1H/t16-;/m0./s1.
What are the key properties of 1-[(1S)-1-(3,5-difluorophenyl)hexyl]piperazine;hydrochloride?
1-[(1S)-1-(3,5-difluorophenyl)hexyl]piperazine;hydrochloride has a molecular weight of 318.84 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(3,5-difluorophenyl)hexyl]piperazine;hydrochloride is sourced from PubChem (CID 171164403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).