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

C13H18F3N3 — CID 46838908

IUPAC4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline
SMILESCN1CCN(Cc2ccc(N)cc2C(F)(F)F)CC1
InChIInChI=1S/C13H18F3N3/c1-18-4-6-19(7-5-18)9-10-2-3-11(17)8-12(10)13(14,15)16/h2-3,8H,4-7,9,17H2,1H3
InChIKeyZMWAZMYBMAAMAW-UHFFFAOYSA-N
MW273.30 g/mol
LogP2.04
Rot. Bonds2

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

4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline (PubChem CID 46838908) has the molecular formula C13H18F3N3 and a molecular weight of 273.30 g/mol. Its IUPAC name is 4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline
PubChem CID46838908
Molecular FormulaC13H18F3N3
Molecular Weight273.30 g/mol
Exact Mass273.15
IUPAC Name4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline
SMILESCN1CCN(Cc2ccc(N)cc2C(F)(F)F)CC1
InChIInChI=1S/C13H18F3N3/c1-18-4-6-19(7-5-18)9-10-2-3-11(17)8-12(10)13(14,15)16/h2-3,8H,4-7,9,17H2,1H3
InChIKeyZMWAZMYBMAAMAW-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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline?
The IUPAC name of 4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline (CID 46838908) is 4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline is CN1CCN(Cc2ccc(N)cc2C(F)(F)F)CC1.
What is the InChIKey of 4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline?
The InChIKey is ZMWAZMYBMAAMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3/c1-18-4-6-19(7-5-18)9-10-2-3-11(17)8-12(10)13(14,15)16/h2-3,8H,4-7,9,17H2,1H3.
What are the key properties of 4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline?
4-[(4-methylpiperazin-1-yl)methyl]-3-(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 4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 46838908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).