2,3,5-trifluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline

C13H18F3N3 — CID 82889889

IUPAC2,3,5-trifluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline
SMILESCN1CCN(CCNc2cc(F)cc(F)c2F)CC1
InChIInChI=1S/C13H18F3N3/c1-18-4-6-19(7-5-18)3-2-17-12-9-10(14)8-11(15)13(12)16/h8-9,17H,2-7H2,1H3
InChIKeyPTJNDOULRGRHPB-UHFFFAOYSA-N
MW273.30 g/mol
LogP1.76
Rot. Bonds4

About 2,3,5-trifluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline

2,3,5-trifluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline (PubChem CID 82889889) has the molecular formula C13H18F3N3 and a molecular weight of 273.30 g/mol. Its IUPAC name is 2,3,5-trifluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline.

Molecular Properties

Compound Name2,3,5-trifluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline
PubChem CID82889889
Molecular FormulaC13H18F3N3
Molecular Weight273.30 g/mol
Exact Mass273.15
IUPAC Name2,3,5-trifluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline
SMILESCN1CCN(CCNc2cc(F)cc(F)c2F)CC1
InChIInChI=1S/C13H18F3N3/c1-18-4-6-19(7-5-18)3-2-17-12-9-10(14)8-11(15)13(12)16/h8-9,17H,2-7H2,1H3
InChIKeyPTJNDOULRGRHPB-UHFFFAOYSA-N
XLogP1.76
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,5-trifluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline?
The IUPAC name of 2,3,5-trifluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline (CID 82889889) is 2,3,5-trifluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline.
What is the SMILES notation for 2,3,5-trifluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline?
The canonical SMILES for 2,3,5-trifluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline is CN1CCN(CCNc2cc(F)cc(F)c2F)CC1.
What is the InChIKey of 2,3,5-trifluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline?
The InChIKey is PTJNDOULRGRHPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3/c1-18-4-6-19(7-5-18)3-2-17-12-9-10(14)8-11(15)13(12)16/h8-9,17H,2-7H2,1H3.
What are the key properties of 2,3,5-trifluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline?
2,3,5-trifluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline has a molecular weight of 273.30 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trifluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline is sourced from PubChem (CID 82889889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).