3-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(trifluoromethyl)aniline

C14H20F3N3O — CID 21049548

IUPAC3-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(trifluoromethyl)aniline
SMILESCN1CCN(CCOc2cc(N)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C14H20F3N3O/c1-19-2-4-20(5-3-19)6-7-21-13-9-11(14(15,16)17)8-12(18)10-13/h8-10H,2-7,18H2,1H3
InChIKeyTWMWGVFQXUKXOL-UHFFFAOYSA-N
MW303.33 g/mol
LogP1.91
Rot. Bonds4

About 3-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(trifluoromethyl)aniline

3-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(trifluoromethyl)aniline (PubChem CID 21049548) has the molecular formula C14H20F3N3O and a molecular weight of 303.33 g/mol. Its IUPAC name is 3-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(trifluoromethyl)aniline
PubChem CID21049548
Molecular FormulaC14H20F3N3O
Molecular Weight303.33 g/mol
Exact Mass303.16
IUPAC Name3-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(trifluoromethyl)aniline
SMILESCN1CCN(CCOc2cc(N)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C14H20F3N3O/c1-19-2-4-20(5-3-19)6-7-21-13-9-11(14(15,16)17)8-12(18)10-13/h8-10H,2-7,18H2,1H3
InChIKeyTWMWGVFQXUKXOL-UHFFFAOYSA-N
XLogP1.91
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.33
LogP ≤ 51.91
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 3-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(trifluoromethyl)aniline?
The IUPAC name of 3-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(trifluoromethyl)aniline (CID 21049548) is 3-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(trifluoromethyl)aniline.
What is the SMILES notation for 3-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(trifluoromethyl)aniline?
The canonical SMILES for 3-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(trifluoromethyl)aniline is CN1CCN(CCOc2cc(N)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of 3-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(trifluoromethyl)aniline?
The InChIKey is TWMWGVFQXUKXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N3O/c1-19-2-4-20(5-3-19)6-7-21-13-9-11(14(15,16)17)8-12(18)10-13/h8-10H,2-7,18H2,1H3.
What are the key properties of 3-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(trifluoromethyl)aniline?
3-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(trifluoromethyl)aniline has a molecular weight of 303.33 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(trifluoromethyl)aniline is sourced from PubChem (CID 21049548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).