4-(4-ethylpiperazin-1-yl)oxy-3-(trifluoromethyl)aniline

C13H18F3N3O — CID 169032840

IUPAC4-(4-ethylpiperazin-1-yl)oxy-3-(trifluoromethyl)aniline
SMILESCCN1CCN(Oc2ccc(N)cc2C(F)(F)F)CC1
InChIInChI=1S/C13H18F3N3O/c1-2-18-5-7-19(8-6-18)20-12-4-3-10(17)9-11(12)13(14,15)16/h3-4,9H,2,5-8,17H2,1H3
InChIKeyPNCPQCBGFVPBDI-UHFFFAOYSA-N
MW289.30 g/mol
LogP2.22
Rot. Bonds3

About 4-(4-ethylpiperazin-1-yl)oxy-3-(trifluoromethyl)aniline

4-(4-ethylpiperazin-1-yl)oxy-3-(trifluoromethyl)aniline (PubChem CID 169032840) has the molecular formula C13H18F3N3O and a molecular weight of 289.30 g/mol. Its IUPAC name is 4-(4-ethylpiperazin-1-yl)oxy-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-(4-ethylpiperazin-1-yl)oxy-3-(trifluoromethyl)aniline
PubChem CID169032840
Molecular FormulaC13H18F3N3O
Molecular Weight289.30 g/mol
Exact Mass289.14
IUPAC Name4-(4-ethylpiperazin-1-yl)oxy-3-(trifluoromethyl)aniline
SMILESCCN1CCN(Oc2ccc(N)cc2C(F)(F)F)CC1
InChIInChI=1S/C13H18F3N3O/c1-2-18-5-7-19(8-6-18)20-12-4-3-10(17)9-11(12)13(14,15)16/h3-4,9H,2,5-8,17H2,1H3
InChIKeyPNCPQCBGFVPBDI-UHFFFAOYSA-N
XLogP2.22
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-ethylpiperazin-1-yl)oxy-3-(trifluoromethyl)aniline?
The IUPAC name of 4-(4-ethylpiperazin-1-yl)oxy-3-(trifluoromethyl)aniline (CID 169032840) is 4-(4-ethylpiperazin-1-yl)oxy-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-(4-ethylpiperazin-1-yl)oxy-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-(4-ethylpiperazin-1-yl)oxy-3-(trifluoromethyl)aniline is CCN1CCN(Oc2ccc(N)cc2C(F)(F)F)CC1.
What is the InChIKey of 4-(4-ethylpiperazin-1-yl)oxy-3-(trifluoromethyl)aniline?
The InChIKey is PNCPQCBGFVPBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O/c1-2-18-5-7-19(8-6-18)20-12-4-3-10(17)9-11(12)13(14,15)16/h3-4,9H,2,5-8,17H2,1H3.
What are the key properties of 4-(4-ethylpiperazin-1-yl)oxy-3-(trifluoromethyl)aniline?
4-(4-ethylpiperazin-1-yl)oxy-3-(trifluoromethyl)aniline has a molecular weight of 289.30 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylpiperazin-1-yl)oxy-3-(trifluoromethyl)aniline is sourced from PubChem (CID 169032840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).