1-[(1S)-1-(3,5-dichloro-4-pyridinyl)-2,2-difluoroethyl]piperazine

C11H13Cl2F2N3 — CID 171289999

IUPAC1-[(1S)-1-(3,5-dichloro-4-pyridinyl)-2,2-difluoroethyl]piperazine
SMILESFC(F)[C@H](c1c(Cl)cncc1Cl)N1CCNCC1
InChIInChI=1S/C11H13Cl2F2N3/c12-7-5-17-6-8(13)9(7)10(11(14)15)18-3-1-16-2-4-18/h5-6,10-11,16H,1-4H2/t10-/m0/s1
InChIKeyIRDKXGBHYLQIFC-JTQLQIEISA-N
MW296.15 g/mol
LogP2.60
Rot. Bonds3

About 1-[(1S)-1-(3,5-dichloro-4-pyridinyl)-2,2-difluoroethyl]piperazine

1-[(1S)-1-(3,5-dichloro-4-pyridinyl)-2,2-difluoroethyl]piperazine (PubChem CID 171289999) has the molecular formula C11H13Cl2F2N3 and a molecular weight of 296.15 g/mol. Its IUPAC name is 1-[(1S)-1-(3,5-dichloro-4-pyridinyl)-2,2-difluoroethyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-(3,5-dichloro-4-pyridinyl)-2,2-difluoroethyl]piperazine
PubChem CID171289999
Molecular FormulaC11H13Cl2F2N3
Molecular Weight296.15 g/mol
Exact Mass295.05
IUPAC Name1-[(1S)-1-(3,5-dichloro-4-pyridinyl)-2,2-difluoroethyl]piperazine
SMILESFC(F)[C@H](c1c(Cl)cncc1Cl)N1CCNCC1
InChIInChI=1S/C11H13Cl2F2N3/c12-7-5-17-6-8(13)9(7)10(11(14)15)18-3-1-16-2-4-18/h5-6,10-11,16H,1-4H2/t10-/m0/s1
InChIKeyIRDKXGBHYLQIFC-JTQLQIEISA-N
XLogP2.60
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.15
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1R)-1-(3,5-dichloro-4-pyridinyl)-2,2-difluoroethyl]piperazine;dihydrochloride
CID 171277375
1-[(1R)-1-(3,5-dichloro-4-pyridinyl)-2-methylbutyl]piperazine
CID 171304524
1-[(1S)-2,2-difluoro-1-(2,3,6-trichlorophenyl)ethyl]piperazine;dihydrochloride
CID 171294601
1-[(1S)-1-(3-chloro-2,6-difluorophenyl)-2,2-difluoroethyl]piperazine;dihydrochloride
CID 171292460
1-[(S)-cyclohexyl-(3,5-dichloro-4-pyridinyl)methyl]piperazine
CID 171277386
1-[(1S)-1-(3,5-dichloro-4-pyridinyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171302681
1-[(1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2,2-difluoroethyl]piperazine
CID 171292589
1-[(1R)-2,2-difluoro-1-(2,3,5,6-tetrafluorophenyl)ethyl]piperazine;dihydrochloride
CID 171280635
1-[(1S)-1-(3-chloro-2-fluorophenyl)-2,2-difluoroethyl]piperazine
CID 171292615
1-[(1S)-2,2-difluoro-1-pyridin-3-ylethyl]piperazine;dihydrochloride
CID 171287666
1-[(1R)-1-(3-chloro-2-fluorophenyl)-2,2-difluoroethyl]piperazine
CID 171279993
1-[(1R)-2,2-difluoro-1-(2,3,6-trifluorophenyl)ethyl]piperazine;dihydrochloride
CID 171277667

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3,5-dichloro-4-pyridinyl)-2,2-difluoroethyl]piperazine?
The IUPAC name of 1-[(1S)-1-(3,5-dichloro-4-pyridinyl)-2,2-difluoroethyl]piperazine (CID 171289999) is 1-[(1S)-1-(3,5-dichloro-4-pyridinyl)-2,2-difluoroethyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-(3,5-dichloro-4-pyridinyl)-2,2-difluoroethyl]piperazine?
The canonical SMILES for 1-[(1S)-1-(3,5-dichloro-4-pyridinyl)-2,2-difluoroethyl]piperazine is FC(F)[C@H](c1c(Cl)cncc1Cl)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-(3,5-dichloro-4-pyridinyl)-2,2-difluoroethyl]piperazine?
The InChIKey is IRDKXGBHYLQIFC-JTQLQIEISA-N. The full InChI is InChI=1S/C11H13Cl2F2N3/c12-7-5-17-6-8(13)9(7)10(11(14)15)18-3-1-16-2-4-18/h5-6,10-11,16H,1-4H2/t10-/m0/s1.
What are the key properties of 1-[(1S)-1-(3,5-dichloro-4-pyridinyl)-2,2-difluoroethyl]piperazine?
1-[(1S)-1-(3,5-dichloro-4-pyridinyl)-2,2-difluoroethyl]piperazine has a molecular weight of 296.15 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(3,5-dichloro-4-pyridinyl)-2,2-difluoroethyl]piperazine is sourced from PubChem (CID 171289999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).