2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)aniline

C12H16F3N3 — CID 693288

IUPAC2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)aniline
SMILESCN1CCN(c2ccc(C(F)(F)F)cc2N)CC1
InChIInChI=1S/C12H16F3N3/c1-17-4-6-18(7-5-17)11-3-2-9(8-10(11)16)12(13,14)15/h2-3,8H,4-7,16H2,1H3
InChIKeyCOSZABZQSFPDEA-UHFFFAOYSA-N
MW259.27 g/mol
LogP2.04
Rot. Bonds1

About 2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)aniline

2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)aniline (PubChem CID 693288) has the molecular formula C12H16F3N3 and a molecular weight of 259.27 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)aniline
PubChem CID693288
Molecular FormulaC12H16F3N3
Molecular Weight259.27 g/mol
Exact Mass259.13
IUPAC Name2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)aniline
SMILESCN1CCN(c2ccc(C(F)(F)F)cc2N)CC1
InChIInChI=1S/C12H16F3N3/c1-17-4-6-18(7-5-17)11-3-2-9(8-10(11)16)12(13,14)15/h2-3,8H,4-7,16H2,1H3
InChIKeyCOSZABZQSFPDEA-UHFFFAOYSA-N
XLogP2.04
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)aniline?
The IUPAC name of 2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)aniline (CID 693288) is 2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)aniline.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)aniline?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)aniline is CN1CCN(c2ccc(C(F)(F)F)cc2N)CC1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)aniline?
The InChIKey is COSZABZQSFPDEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3/c1-17-4-6-18(7-5-17)11-3-2-9(8-10(11)16)12(13,14)15/h2-3,8H,4-7,16H2,1H3.
What are the key properties of 2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)aniline?
2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)aniline has a molecular weight of 259.27 g/mol, XLogP of 2.04, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)aniline is sourced from PubChem (CID 693288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).