1-[(1S)-2-fluoro-1-(2,3,6-trichlorophenyl)ethyl]piperazine;hydrochloride

C12H15Cl4FN2 — CID 171182196

IUPAC1-[(1S)-2-fluoro-1-(2,3,6-trichlorophenyl)ethyl]piperazine;hydrochloride
SMILESCl.FC[C@H](c1c(Cl)ccc(Cl)c1Cl)N1CCNCC1
InChIInChI=1S/C12H14Cl3FN2.ClH/c13-8-1-2-9(14)12(15)11(8)10(7-16)18-5-3-17-4-6-18;/h1-2,10,17H,3-7H2;1H/t10-;/m1./s1
InChIKeyLCOSGHXTAMIKPP-HNCPQSOCSA-N
MW348.08 g/mol
LogP3.98
Rot. Bonds3

About 1-[(1S)-2-fluoro-1-(2,3,6-trichlorophenyl)ethyl]piperazine;hydrochloride

1-[(1S)-2-fluoro-1-(2,3,6-trichlorophenyl)ethyl]piperazine;hydrochloride (PubChem CID 171182196) has the molecular formula C12H15Cl4FN2 and a molecular weight of 348.08 g/mol. Its IUPAC name is 1-[(1S)-2-fluoro-1-(2,3,6-trichlorophenyl)ethyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1S)-2-fluoro-1-(2,3,6-trichlorophenyl)ethyl]piperazine;hydrochloride
PubChem CID171182196
Molecular FormulaC12H15Cl4FN2
Molecular Weight348.08 g/mol
Exact Mass346.00
IUPAC Name1-[(1S)-2-fluoro-1-(2,3,6-trichlorophenyl)ethyl]piperazine;hydrochloride
SMILESCl.FC[C@H](c1c(Cl)ccc(Cl)c1Cl)N1CCNCC1
InChIInChI=1S/C12H14Cl3FN2.ClH/c13-8-1-2-9(14)12(15)11(8)10(7-16)18-5-3-17-4-6-18;/h1-2,10,17H,3-7H2;1H/t10-;/m1./s1
InChIKeyLCOSGHXTAMIKPP-HNCPQSOCSA-N
XLogP3.98
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.08
LogP ≤ 53.98
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-[(1S)-4,4,4-trifluoro-1-(2,3,6-trichlorophenyl)butyl]piperazine;hydrochloride
CID 171167220
(3R)-3-piperazin-1-yl-3-(2,3,6-trichlorophenyl)propanenitrile
CID 171307072
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-(3-chloro-2,6-difluorophenyl)-2-fluoroethyl]piperazine
CID 171182025
1-[(1R)-1-(2,3-dichlorophenyl)-2-fluoroethyl]piperazine;dihydrochloride
CID 171277286
1-[(1S)-1-(2,3,6-trichlorophenyl)pent-4-enyl]piperazine
CID 171282007
1-[(1S)-1-(2-chloro-3,6-difluorophenyl)-2-fluoroethyl]piperazine
CID 171182007
1-[(1S)-2,2-difluoro-1-(2,3,6-trichlorophenyl)ethyl]piperazine;dihydrochloride
CID 171294601
1-[(1S)-2-fluoro-1-(2,3,5-trichloro-4-pyridinyl)ethyl]piperazine
CID 171290179
2,3-dichloro-6-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol
CID 171300924
2,3-dichloro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol
CID 171298445

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2-fluoro-1-(2,3,6-trichlorophenyl)ethyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1S)-2-fluoro-1-(2,3,6-trichlorophenyl)ethyl]piperazine;hydrochloride (CID 171182196) is 1-[(1S)-2-fluoro-1-(2,3,6-trichlorophenyl)ethyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1S)-2-fluoro-1-(2,3,6-trichlorophenyl)ethyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1S)-2-fluoro-1-(2,3,6-trichlorophenyl)ethyl]piperazine;hydrochloride is Cl.FC[C@H](c1c(Cl)ccc(Cl)c1Cl)N1CCNCC1.
What is the InChIKey of 1-[(1S)-2-fluoro-1-(2,3,6-trichlorophenyl)ethyl]piperazine;hydrochloride?
The InChIKey is LCOSGHXTAMIKPP-HNCPQSOCSA-N. The full InChI is InChI=1S/C12H14Cl3FN2.ClH/c13-8-1-2-9(14)12(15)11(8)10(7-16)18-5-3-17-4-6-18;/h1-2,10,17H,3-7H2;1H/t10-;/m1./s1.
What are the key properties of 1-[(1S)-2-fluoro-1-(2,3,6-trichlorophenyl)ethyl]piperazine;hydrochloride?
1-[(1S)-2-fluoro-1-(2,3,6-trichlorophenyl)ethyl]piperazine;hydrochloride has a molecular weight of 348.08 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-2-fluoro-1-(2,3,6-trichlorophenyl)ethyl]piperazine;hydrochloride is sourced from PubChem (CID 171182196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).