1-[(1S)-1-(3-fluoro-4-methylphenyl)hexyl]piperazine

C17H27FN2 — CID 171164247

IUPAC1-[(1S)-1-(3-fluoro-4-methylphenyl)hexyl]piperazine
SMILESCCCCC[C@@H](c1ccc(C)c(F)c1)N1CCNCC1
InChIInChI=1S/C17H27FN2/c1-3-4-5-6-17(20-11-9-19-10-12-20)15-8-7-14(2)16(18)13-15/h7-8,13,17,19H,3-6,9-12H2,1-2H3/t17-/m0/s1
InChIKeyQWUSRHQZTBUNQH-KRWDZBQOSA-N
MW278.42 g/mol
LogP3.66
Rot. Bonds6

About 1-[(1S)-1-(3-fluoro-4-methylphenyl)hexyl]piperazine

1-[(1S)-1-(3-fluoro-4-methylphenyl)hexyl]piperazine (PubChem CID 171164247) has the molecular formula C17H27FN2 and a molecular weight of 278.42 g/mol. Its IUPAC name is 1-[(1S)-1-(3-fluoro-4-methylphenyl)hexyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-(3-fluoro-4-methylphenyl)hexyl]piperazine
PubChem CID171164247
Molecular FormulaC17H27FN2
Molecular Weight278.42 g/mol
Exact Mass278.22
IUPAC Name1-[(1S)-1-(3-fluoro-4-methylphenyl)hexyl]piperazine
SMILESCCCCC[C@@H](c1ccc(C)c(F)c1)N1CCNCC1
InChIInChI=1S/C17H27FN2/c1-3-4-5-6-17(20-11-9-19-10-12-20)15-8-7-14(2)16(18)13-15/h7-8,13,17,19H,3-6,9-12H2,1-2H3/t17-/m0/s1
InChIKeyQWUSRHQZTBUNQH-KRWDZBQOSA-N
XLogP3.66
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 53.66
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-(3,4-difluorophenyl)hexyl]piperazine
CID 171166603
1-[(1R)-1-(3-chloro-4-methylphenyl)hexyl]piperazine;dihydrochloride
CID 171307770
1-[(1S)-1-(3,4,5-trifluorophenyl)hexyl]piperazine
CID 171164996
1-[(1S)-1-(3-fluoro-4-methylphenyl)propyl]piperazine;dihydrochloride
CID 171277140
1-[(1R)-1-(4-bromo-3-fluorophenyl)pentyl]piperazine;dihydrochloride
CID 171307566
1-[(1S)-1-(4-bromo-3-fluorophenyl)pentyl]piperazine;dihydrochloride
CID 171308863
(2R)-2-(3-fluoro-4-methylphenyl)-2-piperazin-1-ylethanol;hydrochloride
CID 171174363
1-[(1S)-1-(3-fluoro-4-methoxyphenyl)pentyl]piperazine
CID 171163686
1-[(1S)-1-(3-fluoro-4-methoxyphenyl)pentyl]piperazine;hydrochloride
CID 171163687
4-[(1R)-1-piperazin-1-ylhexyl]benzene-1,2-diol
CID 171307270
1-[(1S)-1-(3,4-dibromophenyl)hexyl]piperazine
CID 171309713
1-[(1S)-1-(3,5-difluorophenyl)hexyl]piperazine;hydrochloride
CID 171164403

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3-fluoro-4-methylphenyl)hexyl]piperazine?
The IUPAC name of 1-[(1S)-1-(3-fluoro-4-methylphenyl)hexyl]piperazine (CID 171164247) is 1-[(1S)-1-(3-fluoro-4-methylphenyl)hexyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-(3-fluoro-4-methylphenyl)hexyl]piperazine?
The canonical SMILES for 1-[(1S)-1-(3-fluoro-4-methylphenyl)hexyl]piperazine is CCCCC[C@@H](c1ccc(C)c(F)c1)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-(3-fluoro-4-methylphenyl)hexyl]piperazine?
The InChIKey is QWUSRHQZTBUNQH-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H27FN2/c1-3-4-5-6-17(20-11-9-19-10-12-20)15-8-7-14(2)16(18)13-15/h7-8,13,17,19H,3-6,9-12H2,1-2H3/t17-/m0/s1.
What are the key properties of 1-[(1S)-1-(3-fluoro-4-methylphenyl)hexyl]piperazine?
1-[(1S)-1-(3-fluoro-4-methylphenyl)hexyl]piperazine has a molecular weight of 278.42 g/mol, XLogP of 3.66, 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-fluoro-4-methylphenyl)hexyl]piperazine is sourced from PubChem (CID 171164247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).