3,3,3-trifluoro-1-[4-(4-hydroxybutyl)piperazin-1-yl]propan-1-one

C11H19F3N2O2 — CID 110931769

IUPAC3,3,3-trifluoro-1-[4-(4-hydroxybutyl)piperazin-1-yl]propan-1-one
SMILESO=C(CC(F)(F)F)N1CCN(CCCCO)CC1
InChIInChI=1S/C11H19F3N2O2/c12-11(13,14)9-10(18)16-6-4-15(5-7-16)3-1-2-8-17/h17H,1-9H2
InChIKeyQCENMKZKUYIUII-UHFFFAOYSA-N
MW268.28 g/mol
LogP0.86
Rot. Bonds5

About 3,3,3-trifluoro-1-[4-(4-hydroxybutyl)piperazin-1-yl]propan-1-one

3,3,3-trifluoro-1-[4-(4-hydroxybutyl)piperazin-1-yl]propan-1-one (PubChem CID 110931769) has the molecular formula C11H19F3N2O2 and a molecular weight of 268.28 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-[4-(4-hydroxybutyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3,3,3-trifluoro-1-[4-(4-hydroxybutyl)piperazin-1-yl]propan-1-one
PubChem CID110931769
Molecular FormulaC11H19F3N2O2
Molecular Weight268.28 g/mol
Exact Mass268.14
IUPAC Name3,3,3-trifluoro-1-[4-(4-hydroxybutyl)piperazin-1-yl]propan-1-one
SMILESO=C(CC(F)(F)F)N1CCN(CCCCO)CC1
InChIInChI=1S/C11H19F3N2O2/c12-11(13,14)9-10(18)16-6-4-15(5-7-16)3-1-2-8-17/h17H,1-9H2
InChIKeyQCENMKZKUYIUII-UHFFFAOYSA-N
XLogP0.86
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-1-[4-(4-hydroxybutyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3,3,3-trifluoro-1-[4-(4-hydroxybutyl)piperazin-1-yl]propan-1-one (CID 110931769) is 3,3,3-trifluoro-1-[4-(4-hydroxybutyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3,3,3-trifluoro-1-[4-(4-hydroxybutyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3,3,3-trifluoro-1-[4-(4-hydroxybutyl)piperazin-1-yl]propan-1-one is O=C(CC(F)(F)F)N1CCN(CCCCO)CC1.
What is the InChIKey of 3,3,3-trifluoro-1-[4-(4-hydroxybutyl)piperazin-1-yl]propan-1-one?
The InChIKey is QCENMKZKUYIUII-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2O2/c12-11(13,14)9-10(18)16-6-4-15(5-7-16)3-1-2-8-17/h17H,1-9H2.
What are the key properties of 3,3,3-trifluoro-1-[4-(4-hydroxybutyl)piperazin-1-yl]propan-1-one?
3,3,3-trifluoro-1-[4-(4-hydroxybutyl)piperazin-1-yl]propan-1-one has a molecular weight of 268.28 g/mol, XLogP of 0.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-1-[4-(4-hydroxybutyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 110931769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).