3,3,3-trifluoro-1-[4-(2-hydroxybutyl)piperazin-1-yl]propan-1-one

C11H19F3N2O2 — CID 56781833

IUPAC3,3,3-trifluoro-1-[4-(2-hydroxybutyl)piperazin-1-yl]propan-1-one
SMILESCCC(O)CN1CCN(C(=O)CC(F)(F)F)CC1
InChIInChI=1S/C11H19F3N2O2/c1-2-9(17)8-15-3-5-16(6-4-15)10(18)7-11(12,13)14/h9,17H,2-8H2,1H3
InChIKeyOBIHICXEVQALHY-UHFFFAOYSA-N
MW268.28 g/mol
LogP0.85
Rot. Bonds4

About 3,3,3-trifluoro-1-[4-(2-hydroxybutyl)piperazin-1-yl]propan-1-one

3,3,3-trifluoro-1-[4-(2-hydroxybutyl)piperazin-1-yl]propan-1-one (PubChem CID 56781833) has the molecular formula C11H19F3N2O2 and a molecular weight of 268.28 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-[4-(2-hydroxybutyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3,3,3-trifluoro-1-[4-(2-hydroxybutyl)piperazin-1-yl]propan-1-one
PubChem CID56781833
Molecular FormulaC11H19F3N2O2
Molecular Weight268.28 g/mol
Exact Mass268.14
IUPAC Name3,3,3-trifluoro-1-[4-(2-hydroxybutyl)piperazin-1-yl]propan-1-one
SMILESCCC(O)CN1CCN(C(=O)CC(F)(F)F)CC1
InChIInChI=1S/C11H19F3N2O2/c1-2-9(17)8-15-3-5-16(6-4-15)10(18)7-11(12,13)14/h9,17H,2-8H2,1H3
InChIKeyOBIHICXEVQALHY-UHFFFAOYSA-N
XLogP0.85
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-1-[4-(2-hydroxybutyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3,3,3-trifluoro-1-[4-(2-hydroxybutyl)piperazin-1-yl]propan-1-one (CID 56781833) is 3,3,3-trifluoro-1-[4-(2-hydroxybutyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3,3,3-trifluoro-1-[4-(2-hydroxybutyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3,3,3-trifluoro-1-[4-(2-hydroxybutyl)piperazin-1-yl]propan-1-one is CCC(O)CN1CCN(C(=O)CC(F)(F)F)CC1.
What is the InChIKey of 3,3,3-trifluoro-1-[4-(2-hydroxybutyl)piperazin-1-yl]propan-1-one?
The InChIKey is OBIHICXEVQALHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2O2/c1-2-9(17)8-15-3-5-16(6-4-15)10(18)7-11(12,13)14/h9,17H,2-8H2,1H3.
What are the key properties of 3,3,3-trifluoro-1-[4-(2-hydroxybutyl)piperazin-1-yl]propan-1-one?
3,3,3-trifluoro-1-[4-(2-hydroxybutyl)piperazin-1-yl]propan-1-one has a molecular weight of 268.28 g/mol, XLogP of 0.85, 4 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-(2-hydroxybutyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 56781833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).