1-[(1R)-2,2,2-trifluoro-1-(2,3,6-trichlorophenyl)ethyl]piperazine;dihydrochloride

C12H14Cl5F3N2 — CID 171281979

IUPAC1-[(1R)-2,2,2-trifluoro-1-(2,3,6-trichlorophenyl)ethyl]piperazine;dihydrochloride
SMILESCl.Cl.FC(F)(F)[C@@H](c1c(Cl)ccc(Cl)c1Cl)N1CCNCC1
InChIInChI=1S/C12H12Cl3F3N2.2ClH/c13-7-1-2-8(14)10(15)9(7)11(12(16,17)18)20-5-3-19-4-6-20;;/h1-2,11,19H,3-6H2;2*1H/t11-;;/m1../s1
InChIKeyDLVJTVLNQGLXGX-NVJADKKVSA-N
MW420.52 g/mol
LogP5.00
Rot. Bonds2

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

1-[(1R)-2,2,2-trifluoro-1-(2,3,6-trichlorophenyl)ethyl]piperazine;dihydrochloride (PubChem CID 171281979) has the molecular formula C12H14Cl5F3N2 and a molecular weight of 420.52 g/mol. Its IUPAC name is 1-[(1R)-2,2,2-trifluoro-1-(2,3,6-trichlorophenyl)ethyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1R)-2,2,2-trifluoro-1-(2,3,6-trichlorophenyl)ethyl]piperazine;dihydrochloride
PubChem CID171281979
Molecular FormulaC12H14Cl5F3N2
Molecular Weight420.52 g/mol
Exact Mass417.96
IUPAC Name1-[(1R)-2,2,2-trifluoro-1-(2,3,6-trichlorophenyl)ethyl]piperazine;dihydrochloride
SMILESCl.Cl.FC(F)(F)[C@@H](c1c(Cl)ccc(Cl)c1Cl)N1CCNCC1
InChIInChI=1S/C12H12Cl3F3N2.2ClH/c13-7-1-2-8(14)10(15)9(7)11(12(16,17)18)20-5-3-19-4-6-20;;/h1-2,11,19H,3-6H2;2*1H/t11-;;/m1../s1
InChIKeyDLVJTVLNQGLXGX-NVJADKKVSA-N
XLogP5.00
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 55.00
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)-1-(2,3-dichloro-6-fluorophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171296366
1-[(1R)-1-(3,6-dichloro-2-fluorophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171283772
1-[(1R)-2,2-dimethyl-1-(2,3,6-trichlorophenyl)propyl]piperazine;dihydrochloride
CID 171294626
1-[(1S)-1-(2-chloro-6-methylphenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride
CID 171177438
1-[(1S)-4,4,4-trifluoro-1-(2,3,6-trichlorophenyl)butyl]piperazine;hydrochloride
CID 171167220
1-[(1S)-1-(3,4-dichlorophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171287544
1-[(1S)-2-fluoro-1-(2,3,6-trichlorophenyl)ethyl]piperazine;hydrochloride
CID 171182196
1-[(1S)-2,2-difluoro-1-(2,3,6-trichlorophenyl)ethyl]piperazine;dihydrochloride
CID 171294601
3-bromo-6-chloro-2-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol
CID 171297681
1-[(1R)-1-(2-chloro-6-fluoro-3-methylphenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171280200
1-[(R)-(2,3,6-trichlorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171294618
1-[(1R)-1-(5-bromo-2-chlorophenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride
CID 171179269

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-2,2,2-trifluoro-1-(2,3,6-trichlorophenyl)ethyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1R)-2,2,2-trifluoro-1-(2,3,6-trichlorophenyl)ethyl]piperazine;dihydrochloride (CID 171281979) is 1-[(1R)-2,2,2-trifluoro-1-(2,3,6-trichlorophenyl)ethyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1R)-2,2,2-trifluoro-1-(2,3,6-trichlorophenyl)ethyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1R)-2,2,2-trifluoro-1-(2,3,6-trichlorophenyl)ethyl]piperazine;dihydrochloride is Cl.Cl.FC(F)(F)[C@@H](c1c(Cl)ccc(Cl)c1Cl)N1CCNCC1.
What is the InChIKey of 1-[(1R)-2,2,2-trifluoro-1-(2,3,6-trichlorophenyl)ethyl]piperazine;dihydrochloride?
The InChIKey is DLVJTVLNQGLXGX-NVJADKKVSA-N. The full InChI is InChI=1S/C12H12Cl3F3N2.2ClH/c13-7-1-2-8(14)10(15)9(7)11(12(16,17)18)20-5-3-19-4-6-20;;/h1-2,11,19H,3-6H2;2*1H/t11-;;/m1../s1.
What are the key properties of 1-[(1R)-2,2,2-trifluoro-1-(2,3,6-trichlorophenyl)ethyl]piperazine;dihydrochloride?
1-[(1R)-2,2,2-trifluoro-1-(2,3,6-trichlorophenyl)ethyl]piperazine;dihydrochloride has a molecular weight of 420.52 g/mol, XLogP of 5.00, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-2,2,2-trifluoro-1-(2,3,6-trichlorophenyl)ethyl]piperazine;dihydrochloride is sourced from PubChem (CID 171281979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).