2-(4-ethyl-3-methylpiperazin-1-yl)-4,6-difluoroaniline

C13H19F2N3 — CID 115507002

IUPAC2-(4-ethyl-3-methylpiperazin-1-yl)-4,6-difluoroaniline
SMILESCCN1CCN(c2cc(F)cc(F)c2N)CC1C
InChIInChI=1S/C13H19F2N3/c1-3-17-4-5-18(8-9(17)2)12-7-10(14)6-11(15)13(12)16/h6-7,9H,3-5,8,16H2,1-2H3
InChIKeyNLUPGSVXGAZKJS-UHFFFAOYSA-N
MW255.31 g/mol
LogP2.08
Rot. Bonds2

About 2-(4-ethyl-3-methylpiperazin-1-yl)-4,6-difluoroaniline

2-(4-ethyl-3-methylpiperazin-1-yl)-4,6-difluoroaniline (PubChem CID 115507002) has the molecular formula C13H19F2N3 and a molecular weight of 255.31 g/mol. Its IUPAC name is 2-(4-ethyl-3-methylpiperazin-1-yl)-4,6-difluoroaniline.

Molecular Properties

Compound Name2-(4-ethyl-3-methylpiperazin-1-yl)-4,6-difluoroaniline
PubChem CID115507002
Molecular FormulaC13H19F2N3
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name2-(4-ethyl-3-methylpiperazin-1-yl)-4,6-difluoroaniline
SMILESCCN1CCN(c2cc(F)cc(F)c2N)CC1C
InChIInChI=1S/C13H19F2N3/c1-3-17-4-5-18(8-9(17)2)12-7-10(14)6-11(15)13(12)16/h6-7,9H,3-5,8,16H2,1-2H3
InChIKeyNLUPGSVXGAZKJS-UHFFFAOYSA-N
XLogP2.08
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 52.08
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-ethyl-3-methylpiperazin-1-yl)-4,6-difluoroaniline?
The IUPAC name of 2-(4-ethyl-3-methylpiperazin-1-yl)-4,6-difluoroaniline (CID 115507002) is 2-(4-ethyl-3-methylpiperazin-1-yl)-4,6-difluoroaniline.
What is the SMILES notation for 2-(4-ethyl-3-methylpiperazin-1-yl)-4,6-difluoroaniline?
The canonical SMILES for 2-(4-ethyl-3-methylpiperazin-1-yl)-4,6-difluoroaniline is CCN1CCN(c2cc(F)cc(F)c2N)CC1C.
What is the InChIKey of 2-(4-ethyl-3-methylpiperazin-1-yl)-4,6-difluoroaniline?
The InChIKey is NLUPGSVXGAZKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2N3/c1-3-17-4-5-18(8-9(17)2)12-7-10(14)6-11(15)13(12)16/h6-7,9H,3-5,8,16H2,1-2H3.
What are the key properties of 2-(4-ethyl-3-methylpiperazin-1-yl)-4,6-difluoroaniline?
2-(4-ethyl-3-methylpiperazin-1-yl)-4,6-difluoroaniline has a molecular weight of 255.31 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethyl-3-methylpiperazin-1-yl)-4,6-difluoroaniline is sourced from PubChem (CID 115507002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).