1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-2-ethylpiperazine

C12H15BrF3N3 — CID 106796881

IUPAC1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-2-ethylpiperazine
SMILESCCC1CNCCN1c1ncc(Br)cc1C(F)(F)F
InChIInChI=1S/C12H15BrF3N3/c1-2-9-7-17-3-4-19(9)11-10(12(14,15)16)5-8(13)6-18-11/h5-6,9,17H,2-4,7H2,1H3
InChIKeyCYBKWYNJPIBDNE-UHFFFAOYSA-N
MW338.17 g/mol
LogP3.05
Rot. Bonds2

About 1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-2-ethylpiperazine

1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-2-ethylpiperazine (PubChem CID 106796881) has the molecular formula C12H15BrF3N3 and a molecular weight of 338.17 g/mol. Its IUPAC name is 1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-2-ethylpiperazine.

Molecular Properties

Compound Name1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-2-ethylpiperazine
PubChem CID106796881
Molecular FormulaC12H15BrF3N3
Molecular Weight338.17 g/mol
Exact Mass337.04
IUPAC Name1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-2-ethylpiperazine
SMILESCCC1CNCCN1c1ncc(Br)cc1C(F)(F)F
InChIInChI=1S/C12H15BrF3N3/c1-2-9-7-17-3-4-19(9)11-10(12(14,15)16)5-8(13)6-18-11/h5-6,9,17H,2-4,7H2,1H3
InChIKeyCYBKWYNJPIBDNE-UHFFFAOYSA-N
XLogP3.05
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.17
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-2-ethylpiperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-2-ethylpiperazine?
The IUPAC name of 1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-2-ethylpiperazine (CID 106796881) is 1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-2-ethylpiperazine.
What is the SMILES notation for 1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-2-ethylpiperazine?
The canonical SMILES for 1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-2-ethylpiperazine is CCC1CNCCN1c1ncc(Br)cc1C(F)(F)F.
What is the InChIKey of 1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-2-ethylpiperazine?
The InChIKey is CYBKWYNJPIBDNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF3N3/c1-2-9-7-17-3-4-19(9)11-10(12(14,15)16)5-8(13)6-18-11/h5-6,9,17H,2-4,7H2,1H3.
What are the key properties of 1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-2-ethylpiperazine?
1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-2-ethylpiperazine has a molecular weight of 338.17 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-2-ethylpiperazine is sourced from PubChem (CID 106796881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).