4-methyl-1-[4-(3,3,3-trifluoro-2-hydroxypropyl)piperazin-1-yl]pentan-1-one

C13H23F3N2O2 — CID 75507490

IUPAC4-methyl-1-[4-(3,3,3-trifluoro-2-hydroxypropyl)piperazin-1-yl]pentan-1-one
SMILESCC(C)CCC(=O)N1CCN(CC(O)C(F)(F)F)CC1
InChIInChI=1S/C13H23F3N2O2/c1-10(2)3-4-12(20)18-7-5-17(6-8-18)9-11(19)13(14,15)16/h10-11,19H,3-9H2,1-2H3
InChIKeyUHPVFCCFMJKGFF-UHFFFAOYSA-N
MW296.33 g/mol
LogP1.49
Rot. Bonds5

About 4-methyl-1-[4-(3,3,3-trifluoro-2-hydroxypropyl)piperazin-1-yl]pentan-1-one

4-methyl-1-[4-(3,3,3-trifluoro-2-hydroxypropyl)piperazin-1-yl]pentan-1-one (PubChem CID 75507490) has the molecular formula C13H23F3N2O2 and a molecular weight of 296.33 g/mol. Its IUPAC name is 4-methyl-1-[4-(3,3,3-trifluoro-2-hydroxypropyl)piperazin-1-yl]pentan-1-one.

Molecular Properties

Compound Name4-methyl-1-[4-(3,3,3-trifluoro-2-hydroxypropyl)piperazin-1-yl]pentan-1-one
PubChem CID75507490
Molecular FormulaC13H23F3N2O2
Molecular Weight296.33 g/mol
Exact Mass296.17
IUPAC Name4-methyl-1-[4-(3,3,3-trifluoro-2-hydroxypropyl)piperazin-1-yl]pentan-1-one
SMILESCC(C)CCC(=O)N1CCN(CC(O)C(F)(F)F)CC1
InChIInChI=1S/C13H23F3N2O2/c1-10(2)3-4-12(20)18-7-5-17(6-8-18)9-11(19)13(14,15)16/h10-11,19H,3-9H2,1-2H3
InChIKeyUHPVFCCFMJKGFF-UHFFFAOYSA-N
XLogP1.49
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[4-(3,3,3-trifluoro-2-hydroxypropyl)piperazin-1-yl]pentan-1-one?
The IUPAC name of 4-methyl-1-[4-(3,3,3-trifluoro-2-hydroxypropyl)piperazin-1-yl]pentan-1-one (CID 75507490) is 4-methyl-1-[4-(3,3,3-trifluoro-2-hydroxypropyl)piperazin-1-yl]pentan-1-one.
What is the SMILES notation for 4-methyl-1-[4-(3,3,3-trifluoro-2-hydroxypropyl)piperazin-1-yl]pentan-1-one?
The canonical SMILES for 4-methyl-1-[4-(3,3,3-trifluoro-2-hydroxypropyl)piperazin-1-yl]pentan-1-one is CC(C)CCC(=O)N1CCN(CC(O)C(F)(F)F)CC1.
What is the InChIKey of 4-methyl-1-[4-(3,3,3-trifluoro-2-hydroxypropyl)piperazin-1-yl]pentan-1-one?
The InChIKey is UHPVFCCFMJKGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3N2O2/c1-10(2)3-4-12(20)18-7-5-17(6-8-18)9-11(19)13(14,15)16/h10-11,19H,3-9H2,1-2H3.
What are the key properties of 4-methyl-1-[4-(3,3,3-trifluoro-2-hydroxypropyl)piperazin-1-yl]pentan-1-one?
4-methyl-1-[4-(3,3,3-trifluoro-2-hydroxypropyl)piperazin-1-yl]pentan-1-one has a molecular weight of 296.33 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[4-(3,3,3-trifluoro-2-hydroxypropyl)piperazin-1-yl]pentan-1-one is sourced from PubChem (CID 75507490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).