1-[(1S)-4,4,4-trifluoro-1-(2,3,6-trichlorophenyl)butyl]piperazine;hydrochloride

C14H17Cl4F3N2 — CID 171167220

IUPAC1-[(1S)-4,4,4-trifluoro-1-(2,3,6-trichlorophenyl)butyl]piperazine;hydrochloride
SMILESCl.FC(F)(F)CC[C@@H](c1c(Cl)ccc(Cl)c1Cl)N1CCNCC1
InChIInChI=1S/C14H16Cl3F3N2.ClH/c15-9-1-2-10(16)13(17)12(9)11(3-4-14(18,19)20)22-7-5-21-6-8-22;/h1-2,11,21H,3-8H2;1H/t11-;/m0./s1
InChIKeyLHCXHXJFSAMPGU-MERQFXBCSA-N
MW412.11 g/mol
LogP5.36
Rot. Bonds4

About 1-[(1S)-4,4,4-trifluoro-1-(2,3,6-trichlorophenyl)butyl]piperazine;hydrochloride

1-[(1S)-4,4,4-trifluoro-1-(2,3,6-trichlorophenyl)butyl]piperazine;hydrochloride (PubChem CID 171167220) has the molecular formula C14H17Cl4F3N2 and a molecular weight of 412.11 g/mol. Its IUPAC name is 1-[(1S)-4,4,4-trifluoro-1-(2,3,6-trichlorophenyl)butyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1S)-4,4,4-trifluoro-1-(2,3,6-trichlorophenyl)butyl]piperazine;hydrochloride
PubChem CID171167220
Molecular FormulaC14H17Cl4F3N2
Molecular Weight412.11 g/mol
Exact Mass410.01
IUPAC Name1-[(1S)-4,4,4-trifluoro-1-(2,3,6-trichlorophenyl)butyl]piperazine;hydrochloride
SMILESCl.FC(F)(F)CC[C@@H](c1c(Cl)ccc(Cl)c1Cl)N1CCNCC1
InChIInChI=1S/C14H16Cl3F3N2.ClH/c15-9-1-2-10(16)13(17)12(9)11(3-4-14(18,19)20)22-7-5-21-6-8-22;/h1-2,11,21H,3-8H2;1H/t11-;/m0./s1
InChIKeyLHCXHXJFSAMPGU-MERQFXBCSA-N
XLogP5.36
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.11
LogP ≤ 55.36
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)-2-fluoro-1-(2,3,6-trichlorophenyl)ethyl]piperazine;hydrochloride
CID 171182196
1-[(1R)-4,4,4-trifluoro-1-(2,3,5-trichloro-4-pyridinyl)butyl]piperazine;dihydrochloride
CID 171303657
1-[(1R)-1-(2,3-dichlorophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171303637
1-[(1S)-1-(3,5-dichloro-4-pyridinyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171302681
1-[(1S)-1-(2,3,6-trichlorophenyl)pent-4-enyl]piperazine
CID 171282007
1-[(1R)-2,2,2-trifluoro-1-(2,3,6-trichlorophenyl)ethyl]piperazine;dihydrochloride
CID 171281979
1-[(1R)-1-(2-chloro-5-fluorophenyl)-4,4,4-trifluorobutyl]piperazine
CID 171169817
1-[(1S)-1-(2,3-dichloro-6-fluorophenyl)butyl]piperazine;hydrochloride
CID 171167598
1-[(1R)-1-(4-chloro-3-methylphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171172632
1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-4,4,4-trifluorobutyl]piperazine
CID 171166434
(3R)-3-piperazin-1-yl-3-(2,3,6-trichlorophenyl)propanenitrile
CID 171307072
1-[(1S)-1-(3-chloro-4-methylphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171164324

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-4,4,4-trifluoro-1-(2,3,6-trichlorophenyl)butyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1S)-4,4,4-trifluoro-1-(2,3,6-trichlorophenyl)butyl]piperazine;hydrochloride (CID 171167220) is 1-[(1S)-4,4,4-trifluoro-1-(2,3,6-trichlorophenyl)butyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1S)-4,4,4-trifluoro-1-(2,3,6-trichlorophenyl)butyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1S)-4,4,4-trifluoro-1-(2,3,6-trichlorophenyl)butyl]piperazine;hydrochloride is Cl.FC(F)(F)CC[C@@H](c1c(Cl)ccc(Cl)c1Cl)N1CCNCC1.
What is the InChIKey of 1-[(1S)-4,4,4-trifluoro-1-(2,3,6-trichlorophenyl)butyl]piperazine;hydrochloride?
The InChIKey is LHCXHXJFSAMPGU-MERQFXBCSA-N. The full InChI is InChI=1S/C14H16Cl3F3N2.ClH/c15-9-1-2-10(16)13(17)12(9)11(3-4-14(18,19)20)22-7-5-21-6-8-22;/h1-2,11,21H,3-8H2;1H/t11-;/m0./s1.
What are the key properties of 1-[(1S)-4,4,4-trifluoro-1-(2,3,6-trichlorophenyl)butyl]piperazine;hydrochloride?
1-[(1S)-4,4,4-trifluoro-1-(2,3,6-trichlorophenyl)butyl]piperazine;hydrochloride has a molecular weight of 412.11 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-4,4,4-trifluoro-1-(2,3,6-trichlorophenyl)butyl]piperazine;hydrochloride is sourced from PubChem (CID 171167220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).