1-[(1S)-2,2-difluoro-1-(2,3,6-trichlorophenyl)ethyl]piperazine;dihydrochloride

C12H15Cl5F2N2 — CID 171294601

IUPAC1-[(1S)-2,2-difluoro-1-(2,3,6-trichlorophenyl)ethyl]piperazine;dihydrochloride
SMILESCl.Cl.FC(F)[C@H](c1c(Cl)ccc(Cl)c1Cl)N1CCNCC1
InChIInChI=1S/C12H13Cl3F2N2.2ClH/c13-7-1-2-8(14)10(15)9(7)11(12(16)17)19-5-3-18-4-6-19;;/h1-2,11-12,18H,3-6H2;2*1H/t11-;;/m0../s1
InChIKeySDHYQQIBLVPLCQ-IDMXKUIJSA-N
MW402.53 g/mol
LogP4.70
Rot. Bonds3

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

1-[(1S)-2,2-difluoro-1-(2,3,6-trichlorophenyl)ethyl]piperazine;dihydrochloride (PubChem CID 171294601) has the molecular formula C12H15Cl5F2N2 and a molecular weight of 402.53 g/mol. Its IUPAC name is 1-[(1S)-2,2-difluoro-1-(2,3,6-trichlorophenyl)ethyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-2,2-difluoro-1-(2,3,6-trichlorophenyl)ethyl]piperazine;dihydrochloride
PubChem CID171294601
Molecular FormulaC12H15Cl5F2N2
Molecular Weight402.53 g/mol
Exact Mass399.96
IUPAC Name1-[(1S)-2,2-difluoro-1-(2,3,6-trichlorophenyl)ethyl]piperazine;dihydrochloride
SMILESCl.Cl.FC(F)[C@H](c1c(Cl)ccc(Cl)c1Cl)N1CCNCC1
InChIInChI=1S/C12H13Cl3F2N2.2ClH/c13-7-1-2-8(14)10(15)9(7)11(12(16)17)19-5-3-18-4-6-19;;/h1-2,11-12,18H,3-6H2;2*1H/t11-;;/m0../s1
InChIKeySDHYQQIBLVPLCQ-IDMXKUIJSA-N
XLogP4.70
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.53
LogP ≤ 54.70
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-(3-chloro-2,6-difluorophenyl)-2,2-difluoroethyl]piperazine;dihydrochloride
CID 171292460
1-[(1R)-1-(3,5-dichloro-4-pyridinyl)-2,2-difluoroethyl]piperazine;dihydrochloride
CID 171277375
1-[(1S)-2-fluoro-1-(2,3,6-trichlorophenyl)ethyl]piperazine;hydrochloride
CID 171182196
1-[(1R)-2,2,2-trifluoro-1-(2,3,6-trichlorophenyl)ethyl]piperazine;dihydrochloride
CID 171281979
1-[(1S)-1-(3,5-dichloro-4-pyridinyl)-2,2-difluoroethyl]piperazine
CID 171289999
1-[(1R)-1-(2,3,6-trichlorophenyl)ethyl]piperazine
CID 171294593
1-[(1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2,2-difluoroethyl]piperazine
CID 171292589
1-[(1R)-2,2-dimethyl-1-(2,3,6-trichlorophenyl)propyl]piperazine;dihydrochloride
CID 171294626
1-[(1S)-4,4,4-trifluoro-1-(2,3,6-trichlorophenyl)butyl]piperazine;hydrochloride
CID 171167220
1-[(1S)-2,2-difluoro-1-(4-fluorophenyl)ethyl]piperazine;dihydrochloride
CID 171285864
1-[(1R)-2,2-difluoro-1-(2,3,6-trifluorophenyl)ethyl]piperazine;dihydrochloride
CID 171277667
1-[(1R)-1-(5-chlorofuran-2-yl)-2,2-difluoroethyl]piperazine;dihydrochloride
CID 171282467

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2,2-difluoro-1-(2,3,6-trichlorophenyl)ethyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-2,2-difluoro-1-(2,3,6-trichlorophenyl)ethyl]piperazine;dihydrochloride (CID 171294601) is 1-[(1S)-2,2-difluoro-1-(2,3,6-trichlorophenyl)ethyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-2,2-difluoro-1-(2,3,6-trichlorophenyl)ethyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-2,2-difluoro-1-(2,3,6-trichlorophenyl)ethyl]piperazine;dihydrochloride is Cl.Cl.FC(F)[C@H](c1c(Cl)ccc(Cl)c1Cl)N1CCNCC1.
What is the InChIKey of 1-[(1S)-2,2-difluoro-1-(2,3,6-trichlorophenyl)ethyl]piperazine;dihydrochloride?
The InChIKey is SDHYQQIBLVPLCQ-IDMXKUIJSA-N. The full InChI is InChI=1S/C12H13Cl3F2N2.2ClH/c13-7-1-2-8(14)10(15)9(7)11(12(16)17)19-5-3-18-4-6-19;;/h1-2,11-12,18H,3-6H2;2*1H/t11-;;/m0../s1.
What are the key properties of 1-[(1S)-2,2-difluoro-1-(2,3,6-trichlorophenyl)ethyl]piperazine;dihydrochloride?
1-[(1S)-2,2-difluoro-1-(2,3,6-trichlorophenyl)ethyl]piperazine;dihydrochloride has a molecular weight of 402.53 g/mol, XLogP of 4.70, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-2,2-difluoro-1-(2,3,6-trichlorophenyl)ethyl]piperazine;dihydrochloride is sourced from PubChem (CID 171294601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).