1-[(1S)-1-(2,3-dichloro-6-fluorophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride

C12H14Cl4F4N2 — CID 171296366

IUPAC1-[(1S)-1-(2,3-dichloro-6-fluorophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
SMILESCl.Cl.Fc1ccc(Cl)c(Cl)c1[C@H](N1CCNCC1)C(F)(F)F
InChIInChI=1S/C12H12Cl2F4N2.2ClH/c13-7-1-2-8(15)9(10(7)14)11(12(16,17)18)20-5-3-19-4-6-20;;/h1-2,11,19H,3-6H2;2*1H/t11-;;/m0../s1
InChIKeyZLWQKKBDHFUCGG-IDMXKUIJSA-N
MW404.06 g/mol
LogP4.48
Rot. Bonds2

About 1-[(1S)-1-(2,3-dichloro-6-fluorophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride

1-[(1S)-1-(2,3-dichloro-6-fluorophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride (PubChem CID 171296366) has the molecular formula C12H14Cl4F4N2 and a molecular weight of 404.06 g/mol. Its IUPAC name is 1-[(1S)-1-(2,3-dichloro-6-fluorophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(2,3-dichloro-6-fluorophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
PubChem CID171296366
Molecular FormulaC12H14Cl4F4N2
Molecular Weight404.06 g/mol
Exact Mass401.98
IUPAC Name1-[(1S)-1-(2,3-dichloro-6-fluorophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
SMILESCl.Cl.Fc1ccc(Cl)c(Cl)c1[C@H](N1CCNCC1)C(F)(F)F
InChIInChI=1S/C12H12Cl2F4N2.2ClH/c13-7-1-2-8(15)9(10(7)14)11(12(16,17)18)20-5-3-19-4-6-20;;/h1-2,11,19H,3-6H2;2*1H/t11-;;/m0../s1
InChIKeyZLWQKKBDHFUCGG-IDMXKUIJSA-N
XLogP4.48
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.06
LogP ≤ 54.48
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)-2,2,2-trifluoro-1-(2,3,6-trichlorophenyl)ethyl]piperazine;dihydrochloride
CID 171281979
1-[(1R)-1-(2-chloro-6-fluoro-3-methylphenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171280200
(3S)-3-(2,3-dichloro-6-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
CID 171177983
1-[(1R)-1-(3,6-dichloro-2-fluorophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171283772
(3S)-3-(2,3-dichloro-6-fluorophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
CID 171181372
1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171290316
1-[(1R)-1-(3-chloro-4-fluorophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171274947
1-[(1R)-1-(2-chloro-3,6-difluorophenyl)-2,2-dimethylpropyl]piperazine
CID 171171613
1-[(1R)-1-(2,3-dichloro-6-fluorophenyl)prop-2-enyl]piperazine;dihydrochloride
CID 171296365
1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-2,2-dimethylpropyl]piperazine;hydrochloride
CID 171166459
(3S)-3-(3-chloro-2,6-difluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171176983
1-[(1R)-2,2-dimethyl-1-(2,3,6-trichlorophenyl)propyl]piperazine;dihydrochloride
CID 171294626

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2,3-dichloro-6-fluorophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-(2,3-dichloro-6-fluorophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride (CID 171296366) is 1-[(1S)-1-(2,3-dichloro-6-fluorophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-(2,3-dichloro-6-fluorophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-(2,3-dichloro-6-fluorophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride is Cl.Cl.Fc1ccc(Cl)c(Cl)c1[C@H](N1CCNCC1)C(F)(F)F.
What is the InChIKey of 1-[(1S)-1-(2,3-dichloro-6-fluorophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride?
The InChIKey is ZLWQKKBDHFUCGG-IDMXKUIJSA-N. The full InChI is InChI=1S/C12H12Cl2F4N2.2ClH/c13-7-1-2-8(15)9(10(7)14)11(12(16,17)18)20-5-3-19-4-6-20;;/h1-2,11,19H,3-6H2;2*1H/t11-;;/m0../s1.
What are the key properties of 1-[(1S)-1-(2,3-dichloro-6-fluorophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride?
1-[(1S)-1-(2,3-dichloro-6-fluorophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride has a molecular weight of 404.06 g/mol, XLogP of 4.48, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(2,3-dichloro-6-fluorophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride is sourced from PubChem (CID 171296366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).