1-[(1S)-1-(6-bromo-2-pyridinyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride

C11H15BrCl2F3N3 — CID 171289031

IUPAC1-[(1S)-1-(6-bromo-2-pyridinyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
SMILESCl.Cl.FC(F)(F)[C@H](c1cccc(Br)n1)N1CCNCC1
InChIInChI=1S/C11H13BrF3N3.2ClH/c12-9-3-1-2-8(17-9)10(11(13,14)15)18-6-4-16-5-7-18;;/h1-3,10,16H,4-7H2;2*1H/t10-;;/m0../s1
InChIKeyCEBHNQBXDCPQNF-XRIOVQLTSA-N
MW397.07 g/mol
LogP3.20
Rot. Bonds2

About 1-[(1S)-1-(6-bromo-2-pyridinyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride

1-[(1S)-1-(6-bromo-2-pyridinyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride (PubChem CID 171289031) has the molecular formula C11H15BrCl2F3N3 and a molecular weight of 397.07 g/mol. Its IUPAC name is 1-[(1S)-1-(6-bromo-2-pyridinyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(6-bromo-2-pyridinyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
PubChem CID171289031
Molecular FormulaC11H15BrCl2F3N3
Molecular Weight397.07 g/mol
Exact Mass394.98
IUPAC Name1-[(1S)-1-(6-bromo-2-pyridinyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
SMILESCl.Cl.FC(F)(F)[C@H](c1cccc(Br)n1)N1CCNCC1
InChIInChI=1S/C11H13BrF3N3.2ClH/c12-9-3-1-2-8(17-9)10(11(13,14)15)18-6-4-16-5-7-18;;/h1-3,10,16H,4-7H2;2*1H/t10-;;/m0../s1
InChIKeyCEBHNQBXDCPQNF-XRIOVQLTSA-N
XLogP3.20
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.07
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-[(1R)-1-(6-bromo-2-pyridinyl)propyl]piperazine;dihydrochloride
CID 171289028
1-[(1S)-1-(3-bromophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171285937
1-[(S)-(6-bromo-2-pyridinyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171289046
1-[(S)-(6-bromo-2-pyridinyl)-cyclobutylmethyl]piperazine;dihydrochloride
CID 171276415
1-[(1R)-1-(6-bromo-2-pyridinyl)butyl]piperazine;dihydrochloride
CID 171289052
1-[(S)-(6-bromo-2-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171276424
1-[(1S)-1-(2-bromophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171285064
1-[(1S)-1-(6-bromo-2-pyridinyl)but-3-enyl]piperazine;dihydrochloride
CID 171276411
1-[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride
CID 171178570
1-[(1S)-1-(2-bromophenyl)-2,2,2-trifluoroethyl]piperazine
CID 171174920
1-[(1R)-1-(2-bromophenyl)-2,2,2-trifluoroethyl]piperazine
CID 171178275
1-[(1S)-1-(6-bromo-2-pyridinyl)-2-cyclopropylethyl]piperazine
CID 171276428

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(6-bromo-2-pyridinyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-(6-bromo-2-pyridinyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride (CID 171289031) is 1-[(1S)-1-(6-bromo-2-pyridinyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-(6-bromo-2-pyridinyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-(6-bromo-2-pyridinyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride is Cl.Cl.FC(F)(F)[C@H](c1cccc(Br)n1)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-(6-bromo-2-pyridinyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride?
The InChIKey is CEBHNQBXDCPQNF-XRIOVQLTSA-N. The full InChI is InChI=1S/C11H13BrF3N3.2ClH/c12-9-3-1-2-8(17-9)10(11(13,14)15)18-6-4-16-5-7-18;;/h1-3,10,16H,4-7H2;2*1H/t10-;;/m0../s1.
What are the key properties of 1-[(1S)-1-(6-bromo-2-pyridinyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride?
1-[(1S)-1-(6-bromo-2-pyridinyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride has a molecular weight of 397.07 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(6-bromo-2-pyridinyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride is sourced from PubChem (CID 171289031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).