3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)aniline

C13H18F3N3 — CID 23155052

IUPAC3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)aniline
SMILESCN1CCN(Cc2cc(N)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C13H18F3N3/c1-18-2-4-19(5-3-18)9-10-6-11(13(14,15)16)8-12(17)7-10/h6-8H,2-5,9,17H2,1H3
InChIKeyDYBVNOUCRJYHCQ-UHFFFAOYSA-N
MW273.30 g/mol
LogP2.04
Rot. Bonds2

About 3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)aniline

3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)aniline (PubChem CID 23155052) has the molecular formula C13H18F3N3 and a molecular weight of 273.30 g/mol. Its IUPAC name is 3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)aniline
PubChem CID23155052
Molecular FormulaC13H18F3N3
Molecular Weight273.30 g/mol
Exact Mass273.15
IUPAC Name3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)aniline
SMILESCN1CCN(Cc2cc(N)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C13H18F3N3/c1-18-2-4-19(5-3-18)9-10-6-11(13(14,15)16)8-12(17)7-10/h6-8H,2-5,9,17H2,1H3
InChIKeyDYBVNOUCRJYHCQ-UHFFFAOYSA-N
XLogP2.04
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)aniline 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 3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)aniline?
The IUPAC name of 3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)aniline (CID 23155052) is 3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)aniline.
What is the SMILES notation for 3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)aniline?
The canonical SMILES for 3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)aniline is CN1CCN(Cc2cc(N)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of 3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)aniline?
The InChIKey is DYBVNOUCRJYHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3/c1-18-2-4-19(5-3-18)9-10-6-11(13(14,15)16)8-12(17)7-10/h6-8H,2-5,9,17H2,1H3.
What are the key properties of 3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)aniline?
3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)aniline has a molecular weight of 273.30 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)aniline is sourced from PubChem (CID 23155052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).