[1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-4-methylpiperazin-2-yl]methanamine

C12H16BrF3N4 — CID 106796604

IUPAC[1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-4-methylpiperazin-2-yl]methanamine
SMILESCN1CCN(c2ncc(Br)cc2C(F)(F)F)C(CN)C1
InChIInChI=1S/C12H16BrF3N4/c1-19-2-3-20(9(5-17)7-19)11-10(12(14,15)16)4-8(13)6-18-11/h4,6,9H,2-3,5,7,17H2,1H3
InChIKeyTZHRMKCTGKNSIX-UHFFFAOYSA-N
MW353.19 g/mol
LogP1.94
Rot. Bonds2

About [1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-4-methylpiperazin-2-yl]methanamine

[1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-4-methylpiperazin-2-yl]methanamine (PubChem CID 106796604) has the molecular formula C12H16BrF3N4 and a molecular weight of 353.19 g/mol. Its IUPAC name is [1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-4-methylpiperazin-2-yl]methanamine.

Molecular Properties

Compound Name[1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-4-methylpiperazin-2-yl]methanamine
PubChem CID106796604
Molecular FormulaC12H16BrF3N4
Molecular Weight353.19 g/mol
Exact Mass352.05
IUPAC Name[1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-4-methylpiperazin-2-yl]methanamine
SMILESCN1CCN(c2ncc(Br)cc2C(F)(F)F)C(CN)C1
InChIInChI=1S/C12H16BrF3N4/c1-19-2-3-20(9(5-17)7-19)11-10(12(14,15)16)4-8(13)6-18-11/h4,6,9H,2-3,5,7,17H2,1H3
InChIKeyTZHRMKCTGKNSIX-UHFFFAOYSA-N
XLogP1.94
TPSA45.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.19
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-4-methylpiperazin-2-yl]methanamine 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]-4-methylpiperazin-2-yl]methanamine?
The IUPAC name of [1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-4-methylpiperazin-2-yl]methanamine (CID 106796604) is [1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-4-methylpiperazin-2-yl]methanamine.
What is the SMILES notation for [1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-4-methylpiperazin-2-yl]methanamine?
The canonical SMILES for [1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-4-methylpiperazin-2-yl]methanamine is CN1CCN(c2ncc(Br)cc2C(F)(F)F)C(CN)C1.
What is the InChIKey of [1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-4-methylpiperazin-2-yl]methanamine?
The InChIKey is TZHRMKCTGKNSIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrF3N4/c1-19-2-3-20(9(5-17)7-19)11-10(12(14,15)16)4-8(13)6-18-11/h4,6,9H,2-3,5,7,17H2,1H3.
What are the key properties of [1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-4-methylpiperazin-2-yl]methanamine?
[1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-4-methylpiperazin-2-yl]methanamine has a molecular weight of 353.19 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-4-methylpiperazin-2-yl]methanamine is sourced from PubChem (CID 106796604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).