1-[(1S)-1-(2-chloro-3,6-difluorophenyl)-2-fluoroethyl]piperazine;dihydrochloride

C12H16Cl3F3N2 — CID 171292643

IUPAC1-[(1S)-1-(2-chloro-3,6-difluorophenyl)-2-fluoroethyl]piperazine;dihydrochloride
SMILESCl.Cl.FC[C@H](c1c(F)ccc(F)c1Cl)N1CCNCC1
InChIInChI=1S/C12H14ClF3N2.2ClH/c13-12-9(16)2-1-8(15)11(12)10(7-14)18-5-3-17-4-6-18;;/h1-2,10,17H,3-7H2;2*1H/t10-;;/m1../s1
InChIKeyLAWSFBFJONFLCT-YQFADDPSSA-N
MW351.63 g/mol
LogP3.38
Rot. Bonds3

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

1-[(1S)-1-(2-chloro-3,6-difluorophenyl)-2-fluoroethyl]piperazine;dihydrochloride (PubChem CID 171292643) has the molecular formula C12H16Cl3F3N2 and a molecular weight of 351.63 g/mol. Its IUPAC name is 1-[(1S)-1-(2-chloro-3,6-difluorophenyl)-2-fluoroethyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(2-chloro-3,6-difluorophenyl)-2-fluoroethyl]piperazine;dihydrochloride
PubChem CID171292643
Molecular FormulaC12H16Cl3F3N2
Molecular Weight351.63 g/mol
Exact Mass350.03
IUPAC Name1-[(1S)-1-(2-chloro-3,6-difluorophenyl)-2-fluoroethyl]piperazine;dihydrochloride
SMILESCl.Cl.FC[C@H](c1c(F)ccc(F)c1Cl)N1CCNCC1
InChIInChI=1S/C12H14ClF3N2.2ClH/c13-12-9(16)2-1-8(15)11(12)10(7-14)18-5-3-17-4-6-18;;/h1-2,10,17H,3-7H2;2*1H/t10-;;/m1../s1
InChIKeyLAWSFBFJONFLCT-YQFADDPSSA-N
XLogP3.38
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.63
LogP ≤ 53.38
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-3,6-difluorophenyl)-2-fluoroethyl]piperazine;hydrochloride
CID 171182629
1-[(1S)-1-(2-chloro-3,6-difluorophenyl)-2-fluoroethyl]piperazine
CID 171182007
1-[(1S)-1-(2-chloro-3,6-difluorophenyl)-3-methylbutyl]piperazine;hydrochloride
CID 171166241
1-[(1R)-1-(2-chloro-3,6-difluorophenyl)-3-methylbutyl]piperazine
CID 171171568
1-[(1R)-1-(2-chloro-3,6-difluorophenyl)propyl]piperazine
CID 171171548
(3R)-3-(2-chloro-3,6-difluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171173923
1-[(1R)-2-fluoro-1-(2,3,6-trifluorophenyl)ethyl]piperazine;dihydrochloride
CID 171277668
(3R)-3-(2-chloro-3,6-difluorophenyl)-3-piperazin-1-ylpropan-1-ol
CID 171173922
1-[(1S)-1-(3-chloro-2,6-difluorophenyl)-2-fluoroethyl]piperazine
CID 171182025
(3R)-3-(2-chloro-3,6-difluorophenyl)-3-piperazin-1-ylpropanenitrile
CID 171306955
1-[(1R)-1-(2-chloro-3,6-difluorophenyl)hexyl]piperazine;dihydrochloride
CID 171308034
1-[(1S)-1-(2-chloro-3,6-difluorophenyl)pentyl]piperazine
CID 171166244

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2-chloro-3,6-difluorophenyl)-2-fluoroethyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-(2-chloro-3,6-difluorophenyl)-2-fluoroethyl]piperazine;dihydrochloride (CID 171292643) is 1-[(1S)-1-(2-chloro-3,6-difluorophenyl)-2-fluoroethyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-(2-chloro-3,6-difluorophenyl)-2-fluoroethyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-(2-chloro-3,6-difluorophenyl)-2-fluoroethyl]piperazine;dihydrochloride is Cl.Cl.FC[C@H](c1c(F)ccc(F)c1Cl)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-(2-chloro-3,6-difluorophenyl)-2-fluoroethyl]piperazine;dihydrochloride?
The InChIKey is LAWSFBFJONFLCT-YQFADDPSSA-N. The full InChI is InChI=1S/C12H14ClF3N2.2ClH/c13-12-9(16)2-1-8(15)11(12)10(7-14)18-5-3-17-4-6-18;;/h1-2,10,17H,3-7H2;2*1H/t10-;;/m1../s1.
What are the key properties of 1-[(1S)-1-(2-chloro-3,6-difluorophenyl)-2-fluoroethyl]piperazine;dihydrochloride?
1-[(1S)-1-(2-chloro-3,6-difluorophenyl)-2-fluoroethyl]piperazine;dihydrochloride has a molecular weight of 351.63 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(2-chloro-3,6-difluorophenyl)-2-fluoroethyl]piperazine;dihydrochloride is sourced from PubChem (CID 171292643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).