3-[(4-tert-butylpiperazin-1-yl)methyl]-4,4,4-trifluoro-1-[(2-methylpropan-2-yl)oxy]butan-2-amine

C17H34F3N3O — CID 146521633

IUPAC3-[(4-tert-butylpiperazin-1-yl)methyl]-4,4,4-trifluoro-1-[(2-methylpropan-2-yl)oxy]butan-2-amine
SMILESCC(C)(C)OCC(N)C(CN1CCN(C(C)(C)C)CC1)C(F)(F)F
InChIInChI=1S/C17H34F3N3O/c1-15(2,3)23-9-7-22(8-10-23)11-13(17(18,19)20)14(21)12-24-16(4,5)6/h13-14H,7-12,21H2,1-6H3
InChIKeyYASPBSOZLNLXRG-UHFFFAOYSA-N
MW353.47 g/mol
LogP2.72
Rot. Bonds5

About 3-[(4-tert-butylpiperazin-1-yl)methyl]-4,4,4-trifluoro-1-[(2-methylpropan-2-yl)oxy]butan-2-amine

3-[(4-tert-butylpiperazin-1-yl)methyl]-4,4,4-trifluoro-1-[(2-methylpropan-2-yl)oxy]butan-2-amine (PubChem CID 146521633) has the molecular formula C17H34F3N3O and a molecular weight of 353.47 g/mol. Its IUPAC name is 3-[(4-tert-butylpiperazin-1-yl)methyl]-4,4,4-trifluoro-1-[(2-methylpropan-2-yl)oxy]butan-2-amine.

Molecular Properties

Compound Name3-[(4-tert-butylpiperazin-1-yl)methyl]-4,4,4-trifluoro-1-[(2-methylpropan-2-yl)oxy]butan-2-amine
PubChem CID146521633
Molecular FormulaC17H34F3N3O
Molecular Weight353.47 g/mol
Exact Mass353.27
IUPAC Name3-[(4-tert-butylpiperazin-1-yl)methyl]-4,4,4-trifluoro-1-[(2-methylpropan-2-yl)oxy]butan-2-amine
SMILESCC(C)(C)OCC(N)C(CN1CCN(C(C)(C)C)CC1)C(F)(F)F
InChIInChI=1S/C17H34F3N3O/c1-15(2,3)23-9-7-22(8-10-23)11-13(17(18,19)20)14(21)12-24-16(4,5)6/h13-14H,7-12,21H2,1-6H3
InChIKeyYASPBSOZLNLXRG-UHFFFAOYSA-N
XLogP2.72
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butylpiperazin-1-yl)methyl]-4,4,4-trifluoro-1-[(2-methylpropan-2-yl)oxy]butan-2-amine?
The IUPAC name of 3-[(4-tert-butylpiperazin-1-yl)methyl]-4,4,4-trifluoro-1-[(2-methylpropan-2-yl)oxy]butan-2-amine (CID 146521633) is 3-[(4-tert-butylpiperazin-1-yl)methyl]-4,4,4-trifluoro-1-[(2-methylpropan-2-yl)oxy]butan-2-amine.
What is the SMILES notation for 3-[(4-tert-butylpiperazin-1-yl)methyl]-4,4,4-trifluoro-1-[(2-methylpropan-2-yl)oxy]butan-2-amine?
The canonical SMILES for 3-[(4-tert-butylpiperazin-1-yl)methyl]-4,4,4-trifluoro-1-[(2-methylpropan-2-yl)oxy]butan-2-amine is CC(C)(C)OCC(N)C(CN1CCN(C(C)(C)C)CC1)C(F)(F)F.
What is the InChIKey of 3-[(4-tert-butylpiperazin-1-yl)methyl]-4,4,4-trifluoro-1-[(2-methylpropan-2-yl)oxy]butan-2-amine?
The InChIKey is YASPBSOZLNLXRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34F3N3O/c1-15(2,3)23-9-7-22(8-10-23)11-13(17(18,19)20)14(21)12-24-16(4,5)6/h13-14H,7-12,21H2,1-6H3.
What are the key properties of 3-[(4-tert-butylpiperazin-1-yl)methyl]-4,4,4-trifluoro-1-[(2-methylpropan-2-yl)oxy]butan-2-amine?
3-[(4-tert-butylpiperazin-1-yl)methyl]-4,4,4-trifluoro-1-[(2-methylpropan-2-yl)oxy]butan-2-amine has a molecular weight of 353.47 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butylpiperazin-1-yl)methyl]-4,4,4-trifluoro-1-[(2-methylpropan-2-yl)oxy]butan-2-amine is sourced from PubChem (CID 146521633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).