2-fluoro-6-[(1R)-1-piperazin-1-ylhexyl]phenol;dihydrochloride

C16H27Cl2FN2O — CID 171307333

IUPAC2-fluoro-6-[(1R)-1-piperazin-1-ylhexyl]phenol;dihydrochloride
SMILESCCCCC[C@H](c1cccc(F)c1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H25FN2O.2ClH/c1-2-3-4-8-15(19-11-9-18-10-12-19)13-6-5-7-14(17)16(13)20;;/h5-7,15,18,20H,2-4,8-12H2,1H3;2*1H/t15-;;/m1../s1
InChIKeyYLMWEYRBOYRAGR-QCUBGVIVSA-N
MW353.31 g/mol
LogP3.90
Rot. Bonds6

About 2-fluoro-6-[(1R)-1-piperazin-1-ylhexyl]phenol;dihydrochloride

2-fluoro-6-[(1R)-1-piperazin-1-ylhexyl]phenol;dihydrochloride (PubChem CID 171307333) has the molecular formula C16H27Cl2FN2O and a molecular weight of 353.31 g/mol. Its IUPAC name is 2-fluoro-6-[(1R)-1-piperazin-1-ylhexyl]phenol;dihydrochloride.

Molecular Properties

Compound Name2-fluoro-6-[(1R)-1-piperazin-1-ylhexyl]phenol;dihydrochloride
PubChem CID171307333
Molecular FormulaC16H27Cl2FN2O
Molecular Weight353.31 g/mol
Exact Mass352.15
IUPAC Name2-fluoro-6-[(1R)-1-piperazin-1-ylhexyl]phenol;dihydrochloride
SMILESCCCCC[C@H](c1cccc(F)c1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H25FN2O.2ClH/c1-2-3-4-8-15(19-11-9-18-10-12-19)13-6-5-7-14(17)16(13)20;;/h5-7,15,18,20H,2-4,8-12H2,1H3;2*1H/t15-;;/m1../s1
InChIKeyYLMWEYRBOYRAGR-QCUBGVIVSA-N
XLogP3.90
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.31
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-6-[(1R)-1-piperazin-1-ylpentyl]phenol;dihydrochloride
CID 171307332
2-fluoro-6-[(1R)-1-piperazin-1-ylpentyl]phenol
CID 171168188
2-fluoro-6-[(1S)-1-piperazin-1-ylbutyl]phenol;hydrochloride
CID 171162750
3-[(1R)-1-piperazin-1-ylhexyl]benzene-1,2-diol;dihydrochloride
CID 171307509
1-[(1S)-1-(2-fluorophenyl)hexyl]piperazine;dihydrochloride
CID 171308642
1-[(1S)-1-(2,3-difluorophenyl)hexyl]piperazine
CID 171164132
1-[(1R)-1-(2-fluorophenyl)hexyl]piperazine
CID 171168263
2-methyl-6-[(1S)-1-piperazin-1-ylhexyl]phenol
CID 171309517
2-fluoro-6-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]phenol;hydrochloride
CID 171173408
2-fluoro-6-[(1S)-1-piperazin-1-ylhept-6-enyl]phenol
CID 171162781
2-[(1R)-1-piperazin-1-ylhexyl]phenol;dihydrochloride
CID 171307505
2-methyl-6-[(1S)-1-piperazin-1-ylpentyl]phenol
CID 171309515

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[(1R)-1-piperazin-1-ylhexyl]phenol;dihydrochloride?
The IUPAC name of 2-fluoro-6-[(1R)-1-piperazin-1-ylhexyl]phenol;dihydrochloride (CID 171307333) is 2-fluoro-6-[(1R)-1-piperazin-1-ylhexyl]phenol;dihydrochloride.
What is the SMILES notation for 2-fluoro-6-[(1R)-1-piperazin-1-ylhexyl]phenol;dihydrochloride?
The canonical SMILES for 2-fluoro-6-[(1R)-1-piperazin-1-ylhexyl]phenol;dihydrochloride is CCCCC[C@H](c1cccc(F)c1O)N1CCNCC1.Cl.Cl.
What is the InChIKey of 2-fluoro-6-[(1R)-1-piperazin-1-ylhexyl]phenol;dihydrochloride?
The InChIKey is YLMWEYRBOYRAGR-QCUBGVIVSA-N. The full InChI is InChI=1S/C16H25FN2O.2ClH/c1-2-3-4-8-15(19-11-9-18-10-12-19)13-6-5-7-14(17)16(13)20;;/h5-7,15,18,20H,2-4,8-12H2,1H3;2*1H/t15-;;/m1../s1.
What are the key properties of 2-fluoro-6-[(1R)-1-piperazin-1-ylhexyl]phenol;dihydrochloride?
2-fluoro-6-[(1R)-1-piperazin-1-ylhexyl]phenol;dihydrochloride has a molecular weight of 353.31 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[(1R)-1-piperazin-1-ylhexyl]phenol;dihydrochloride is sourced from PubChem (CID 171307333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).