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

C12H17Cl3F2N2 — CID 171292637

IUPAC1-[(1R)-1-(2-chloro-3,6-difluorophenyl)ethyl]piperazine;dihydrochloride
SMILESC[C@H](c1c(F)ccc(F)c1Cl)N1CCNCC1.Cl.Cl
InChIInChI=1S/C12H15ClF2N2.2ClH/c1-8(17-6-4-16-5-7-17)11-9(14)2-3-10(15)12(11)13;;/h2-3,8,16H,4-7H2,1H3;2*1H/t8-;;/m1../s1
InChIKeyNCAIDNZERGNHOG-YCBDHFTFSA-N
MW333.64 g/mol
LogP3.43
Rot. Bonds2

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

1-[(1R)-1-(2-chloro-3,6-difluorophenyl)ethyl]piperazine;dihydrochloride (PubChem CID 171292637) has the molecular formula C12H17Cl3F2N2 and a molecular weight of 333.64 g/mol. Its IUPAC name is 1-[(1R)-1-(2-chloro-3,6-difluorophenyl)ethyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1R)-1-(2-chloro-3,6-difluorophenyl)ethyl]piperazine;dihydrochloride
PubChem CID171292637
Molecular FormulaC12H17Cl3F2N2
Molecular Weight333.64 g/mol
Exact Mass332.04
IUPAC Name1-[(1R)-1-(2-chloro-3,6-difluorophenyl)ethyl]piperazine;dihydrochloride
SMILESC[C@H](c1c(F)ccc(F)c1Cl)N1CCNCC1.Cl.Cl
InChIInChI=1S/C12H15ClF2N2.2ClH/c1-8(17-6-4-16-5-7-17)11-9(14)2-3-10(15)12(11)13;;/h2-3,8,16H,4-7H2,1H3;2*1H/t8-;;/m1../s1
InChIKeyNCAIDNZERGNHOG-YCBDHFTFSA-N
XLogP3.43
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.64
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R)-1-(2-chloro-6-fluoro-3-methylphenyl)ethyl]piperazine
CID 171171913
1-[(1S)-1-(3-chloro-2,6-difluorophenyl)ethyl]piperazine
CID 171165963
1-[(1R)-1-(2,3,6-trifluorophenyl)ethyl]piperazine
CID 171169947
1-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]piperazine;hydrochloride
CID 171163132
1-[(1S)-1-(2-chloro-3,6-difluorophenyl)-3-methylbutyl]piperazine;hydrochloride
CID 171166241
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-[(1R)-1-(2-chloro-3,6-difluorophenyl)-3-methylbutyl]piperazine
CID 171171568
2-chloro-3-fluoro-6-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171300275
3,6-difluoro-2-[(1R)-1-piperazin-1-ylethyl]phenol
CID 171300074
1-[(1R)-1-(2-chloro-3,6-difluorophenyl)-2,2-dimethylpropyl]piperazine
CID 171171613
1-[(1R)-1-(2-chloro-3,6-difluorophenyl)propyl]piperazine
CID 171171548

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(2-chloro-3,6-difluorophenyl)ethyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1R)-1-(2-chloro-3,6-difluorophenyl)ethyl]piperazine;dihydrochloride (CID 171292637) is 1-[(1R)-1-(2-chloro-3,6-difluorophenyl)ethyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1R)-1-(2-chloro-3,6-difluorophenyl)ethyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1R)-1-(2-chloro-3,6-difluorophenyl)ethyl]piperazine;dihydrochloride is C[C@H](c1c(F)ccc(F)c1Cl)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1R)-1-(2-chloro-3,6-difluorophenyl)ethyl]piperazine;dihydrochloride?
The InChIKey is NCAIDNZERGNHOG-YCBDHFTFSA-N. The full InChI is InChI=1S/C12H15ClF2N2.2ClH/c1-8(17-6-4-16-5-7-17)11-9(14)2-3-10(15)12(11)13;;/h2-3,8,16H,4-7H2,1H3;2*1H/t8-;;/m1../s1.
What are the key properties of 1-[(1R)-1-(2-chloro-3,6-difluorophenyl)ethyl]piperazine;dihydrochloride?
1-[(1R)-1-(2-chloro-3,6-difluorophenyl)ethyl]piperazine;dihydrochloride has a molecular weight of 333.64 g/mol, XLogP of 3.43, 2 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)ethyl]piperazine;dihydrochloride is sourced from PubChem (CID 171292637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).