1-[(1R)-2,2-difluoro-1-(2,3,5,6-tetrafluorophenyl)ethyl]piperazine;dihydrochloride

C12H14Cl2F6N2 — CID 171280635

IUPAC1-[(1R)-2,2-difluoro-1-(2,3,5,6-tetrafluorophenyl)ethyl]piperazine;dihydrochloride
SMILESCl.Cl.Fc1cc(F)c(F)c([C@H](C(F)F)N2CCNCC2)c1F
InChIInChI=1S/C12H12F6N2.2ClH/c13-6-5-7(14)10(16)8(9(6)15)11(12(17)18)20-3-1-19-2-4-20;;/h5,11-12,19H,1-4H2;2*1H/t11-;;/m1../s1
InChIKeyWBNZWQWSECTBBS-NVJADKKVSA-N
MW371.15 g/mol
LogP3.30
Rot. Bonds3

About 1-[(1R)-2,2-difluoro-1-(2,3,5,6-tetrafluorophenyl)ethyl]piperazine;dihydrochloride

1-[(1R)-2,2-difluoro-1-(2,3,5,6-tetrafluorophenyl)ethyl]piperazine;dihydrochloride (PubChem CID 171280635) has the molecular formula C12H14Cl2F6N2 and a molecular weight of 371.15 g/mol. Its IUPAC name is 1-[(1R)-2,2-difluoro-1-(2,3,5,6-tetrafluorophenyl)ethyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1R)-2,2-difluoro-1-(2,3,5,6-tetrafluorophenyl)ethyl]piperazine;dihydrochloride
PubChem CID171280635
Molecular FormulaC12H14Cl2F6N2
Molecular Weight371.15 g/mol
Exact Mass370.04
IUPAC Name1-[(1R)-2,2-difluoro-1-(2,3,5,6-tetrafluorophenyl)ethyl]piperazine;dihydrochloride
SMILESCl.Cl.Fc1cc(F)c(F)c([C@H](C(F)F)N2CCNCC2)c1F
InChIInChI=1S/C12H12F6N2.2ClH/c13-6-5-7(14)10(16)8(9(6)15)11(12(17)18)20-3-1-19-2-4-20;;/h5,11-12,19H,1-4H2;2*1H/t11-;;/m1../s1
InChIKeyWBNZWQWSECTBBS-NVJADKKVSA-N
XLogP3.30
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.15
LogP ≤ 53.30
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-difluoro-1-(2,3,6-trifluorophenyl)ethyl]piperazine;dihydrochloride
CID 171277667
1-[(1S)-1-(3-chloro-2,6-difluorophenyl)-2,2-difluoroethyl]piperazine;dihydrochloride
CID 171292460
2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-3,6-difluorophenol;dihydrochloride
CID 171297604
1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-2,2-difluoroethyl]piperazine
CID 171290317
1-[(1R)-1-(2,3,5,6-tetrafluorophenyl)propyl]piperazine;hydrochloride
CID 171172241
1-[(1S)-2,2-difluoro-1-(4-fluorophenyl)ethyl]piperazine;dihydrochloride
CID 171285864
1-[(1R)-2,2-difluoro-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]ethyl]piperazine
CID 171284042
1-[(1R)-3,3,3-trifluoro-1-(2,3,5,6-tetrafluorophenyl)propyl]piperazine;hydrochloride
CID 171172311
1-[(1S)-1-(4-bromo-3-fluorophenyl)-2,2-difluoroethyl]piperazine
CID 171287859
1-[(1R)-1-(4-chloro-2-fluorophenyl)-2,2-difluoroethyl]piperazine;dihydrochloride
CID 171276068
1-[(1S)-3-methyl-1-(2,3,5,6-tetrafluorophenyl)butyl]piperazine;hydrochloride
CID 171167050
1-[(1S)-2,2-difluoro-1-(2,3,6-trichlorophenyl)ethyl]piperazine;dihydrochloride
CID 171294601

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-2,2-difluoro-1-(2,3,5,6-tetrafluorophenyl)ethyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1R)-2,2-difluoro-1-(2,3,5,6-tetrafluorophenyl)ethyl]piperazine;dihydrochloride (CID 171280635) is 1-[(1R)-2,2-difluoro-1-(2,3,5,6-tetrafluorophenyl)ethyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1R)-2,2-difluoro-1-(2,3,5,6-tetrafluorophenyl)ethyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1R)-2,2-difluoro-1-(2,3,5,6-tetrafluorophenyl)ethyl]piperazine;dihydrochloride is Cl.Cl.Fc1cc(F)c(F)c([C@H](C(F)F)N2CCNCC2)c1F.
What is the InChIKey of 1-[(1R)-2,2-difluoro-1-(2,3,5,6-tetrafluorophenyl)ethyl]piperazine;dihydrochloride?
The InChIKey is WBNZWQWSECTBBS-NVJADKKVSA-N. The full InChI is InChI=1S/C12H12F6N2.2ClH/c13-6-5-7(14)10(16)8(9(6)15)11(12(17)18)20-3-1-19-2-4-20;;/h5,11-12,19H,1-4H2;2*1H/t11-;;/m1../s1.
What are the key properties of 1-[(1R)-2,2-difluoro-1-(2,3,5,6-tetrafluorophenyl)ethyl]piperazine;dihydrochloride?
1-[(1R)-2,2-difluoro-1-(2,3,5,6-tetrafluorophenyl)ethyl]piperazine;dihydrochloride has a molecular weight of 371.15 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-2,2-difluoro-1-(2,3,5,6-tetrafluorophenyl)ethyl]piperazine;dihydrochloride is sourced from PubChem (CID 171280635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).