1-[(1R)-1-(2-chloro-3,6-difluorophenyl)hexyl]piperazine;dihydrochloride

C16H25Cl3F2N2 — CID 171308034

IUPAC1-[(1R)-1-(2-chloro-3,6-difluorophenyl)hexyl]piperazine;dihydrochloride
SMILESCCCCC[C@H](c1c(F)ccc(F)c1Cl)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H23ClF2N2.2ClH/c1-2-3-4-5-14(21-10-8-20-9-11-21)15-12(18)6-7-13(19)16(15)17;;/h6-7,14,20H,2-5,8-11H2,1H3;2*1H/t14-;;/m1../s1
InChIKeyOCGDTXYBFWWCGJ-FMOMHUKBSA-N
MW389.75 g/mol
LogP4.99
Rot. Bonds6

About 1-[(1R)-1-(2-chloro-3,6-difluorophenyl)hexyl]piperazine;dihydrochloride

1-[(1R)-1-(2-chloro-3,6-difluorophenyl)hexyl]piperazine;dihydrochloride (PubChem CID 171308034) has the molecular formula C16H25Cl3F2N2 and a molecular weight of 389.75 g/mol. Its IUPAC name is 1-[(1R)-1-(2-chloro-3,6-difluorophenyl)hexyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1R)-1-(2-chloro-3,6-difluorophenyl)hexyl]piperazine;dihydrochloride
PubChem CID171308034
Molecular FormulaC16H25Cl3F2N2
Molecular Weight389.75 g/mol
Exact Mass388.11
IUPAC Name1-[(1R)-1-(2-chloro-3,6-difluorophenyl)hexyl]piperazine;dihydrochloride
SMILESCCCCC[C@H](c1c(F)ccc(F)c1Cl)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H23ClF2N2.2ClH/c1-2-3-4-5-14(21-10-8-20-9-11-21)15-12(18)6-7-13(19)16(15)17;;/h6-7,14,20H,2-5,8-11H2,1H3;2*1H/t14-;;/m1../s1
InChIKeyOCGDTXYBFWWCGJ-FMOMHUKBSA-N
XLogP4.99
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.75
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-[(1S)-1-(2-chloro-3,6-difluorophenyl)pentyl]piperazine
CID 171166244
1-[(1R)-1-(2-chloro-3,6-difluorophenyl)propyl]piperazine
CID 171171548
1-[(1S)-1-(2,3-dichloro-6-fluorophenyl)butyl]piperazine;hydrochloride
CID 171167598
(3R)-3-(2-chloro-3,6-difluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171173923
1-[(1S)-1-(2-chloro-3,6-difluorophenyl)-2-fluoroethyl]piperazine;dihydrochloride
CID 171292643
1-[(1R)-1-(2-chloro-3,6-difluorophenyl)-2-fluoroethyl]piperazine;hydrochloride
CID 171182629
1-[(1S)-1-(4-chloro-2,6-difluorophenyl)pentyl]piperazine;hydrochloride
CID 171166930
(3R)-3-(2-chloro-3,6-difluorophenyl)-3-piperazin-1-ylpropan-1-ol
CID 171173922
1-[(1S)-1-(2,6-difluorophenyl)pentyl]piperazine;dihydrochloride
CID 171309043
1-[(1S)-1-(2-chloro-3,6-difluorophenyl)-2-fluoroethyl]piperazine
CID 171182007
1-[(1S)-1-(2,6-difluoro-3-methylphenyl)pentyl]piperazine;hydrochloride
CID 171166670
1-[(1S)-1-(2-chloro-3,6-difluorophenyl)-3-methylbutyl]piperazine;hydrochloride
CID 171166241

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(2-chloro-3,6-difluorophenyl)hexyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1R)-1-(2-chloro-3,6-difluorophenyl)hexyl]piperazine;dihydrochloride (CID 171308034) is 1-[(1R)-1-(2-chloro-3,6-difluorophenyl)hexyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1R)-1-(2-chloro-3,6-difluorophenyl)hexyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1R)-1-(2-chloro-3,6-difluorophenyl)hexyl]piperazine;dihydrochloride is CCCCC[C@H](c1c(F)ccc(F)c1Cl)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1R)-1-(2-chloro-3,6-difluorophenyl)hexyl]piperazine;dihydrochloride?
The InChIKey is OCGDTXYBFWWCGJ-FMOMHUKBSA-N. The full InChI is InChI=1S/C16H23ClF2N2.2ClH/c1-2-3-4-5-14(21-10-8-20-9-11-21)15-12(18)6-7-13(19)16(15)17;;/h6-7,14,20H,2-5,8-11H2,1H3;2*1H/t14-;;/m1../s1.
What are the key properties of 1-[(1R)-1-(2-chloro-3,6-difluorophenyl)hexyl]piperazine;dihydrochloride?
1-[(1R)-1-(2-chloro-3,6-difluorophenyl)hexyl]piperazine;dihydrochloride has a molecular weight of 389.75 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(2-chloro-3,6-difluorophenyl)hexyl]piperazine;dihydrochloride is sourced from PubChem (CID 171308034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).