1-[(1S)-1-(2-bromo-3-pyridinyl)-2,2,2-trifluoroethyl]piperazine

C11H13BrF3N3 — CID 171289102

IUPAC1-[(1S)-1-(2-bromo-3-pyridinyl)-2,2,2-trifluoroethyl]piperazine
SMILESFC(F)(F)[C@H](c1cccnc1Br)N1CCNCC1
InChIInChI=1S/C11H13BrF3N3/c12-10-8(2-1-3-17-10)9(11(13,14)15)18-6-4-16-5-7-18/h1-3,9,16H,4-7H2/t9-/m0/s1
InChIKeyNVAKQSBHDZGQBZ-VIFPVBQESA-N
MW324.14 g/mol
LogP2.35
Rot. Bonds2

About 1-[(1S)-1-(2-bromo-3-pyridinyl)-2,2,2-trifluoroethyl]piperazine

1-[(1S)-1-(2-bromo-3-pyridinyl)-2,2,2-trifluoroethyl]piperazine (PubChem CID 171289102) has the molecular formula C11H13BrF3N3 and a molecular weight of 324.14 g/mol. Its IUPAC name is 1-[(1S)-1-(2-bromo-3-pyridinyl)-2,2,2-trifluoroethyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-(2-bromo-3-pyridinyl)-2,2,2-trifluoroethyl]piperazine
PubChem CID171289102
Molecular FormulaC11H13BrF3N3
Molecular Weight324.14 g/mol
Exact Mass323.02
IUPAC Name1-[(1S)-1-(2-bromo-3-pyridinyl)-2,2,2-trifluoroethyl]piperazine
SMILESFC(F)(F)[C@H](c1cccnc1Br)N1CCNCC1
InChIInChI=1S/C11H13BrF3N3/c12-10-8(2-1-3-17-10)9(11(13,14)15)18-6-4-16-5-7-18/h1-3,9,16H,4-7H2/t9-/m0/s1
InChIKeyNVAKQSBHDZGQBZ-VIFPVBQESA-N
XLogP2.35
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.14
LogP ≤ 52.35
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-[(1S)-1-(2-bromo-3-pyridinyl)-2,2-dimethylpropyl]piperazine
CID 171276504
1-[(1S)-1-(2-chloro-3-pyridinyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171285753
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-(2-bromophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171285064
1-[(1R)-1-(2-bromo-3-pyridinyl)ethyl]piperazine;dihydrochloride
CID 171289099
1-[(1S)-1-(2-bromo-3-pyridinyl)prop-2-enyl]piperazine
CID 131527981
1-[(1R)-1-(2-chlorophenyl)-2,2,2-trifluoroethyl]piperazine
CID 171180957
1-[(R)-(2-bromo-3-pyridinyl)-cyclopentylmethyl]piperazine
CID 171289113
3-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]benzene-1,2-diol
CID 171178759
1-[(1R)-2,2,2-trifluoro-1-(2-methylphenyl)ethyl]piperazine;dihydrochloride
CID 171280306
1-[(1S)-1-(2-chloro-3-pyridinyl)-3,3,3-trifluoropropyl]piperazine
CID 171302356

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2-bromo-3-pyridinyl)-2,2,2-trifluoroethyl]piperazine?
The IUPAC name of 1-[(1S)-1-(2-bromo-3-pyridinyl)-2,2,2-trifluoroethyl]piperazine (CID 171289102) is 1-[(1S)-1-(2-bromo-3-pyridinyl)-2,2,2-trifluoroethyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-(2-bromo-3-pyridinyl)-2,2,2-trifluoroethyl]piperazine?
The canonical SMILES for 1-[(1S)-1-(2-bromo-3-pyridinyl)-2,2,2-trifluoroethyl]piperazine is FC(F)(F)[C@H](c1cccnc1Br)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-(2-bromo-3-pyridinyl)-2,2,2-trifluoroethyl]piperazine?
The InChIKey is NVAKQSBHDZGQBZ-VIFPVBQESA-N. The full InChI is InChI=1S/C11H13BrF3N3/c12-10-8(2-1-3-17-10)9(11(13,14)15)18-6-4-16-5-7-18/h1-3,9,16H,4-7H2/t9-/m0/s1.
What are the key properties of 1-[(1S)-1-(2-bromo-3-pyridinyl)-2,2,2-trifluoroethyl]piperazine?
1-[(1S)-1-(2-bromo-3-pyridinyl)-2,2,2-trifluoroethyl]piperazine has a molecular weight of 324.14 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(2-bromo-3-pyridinyl)-2,2,2-trifluoroethyl]piperazine is sourced from PubChem (CID 171289102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).