3,3-difluoro-2-hydroxy-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one

C11H20F2N2O2 — CID 126752719

IUPAC3,3-difluoro-2-hydroxy-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one
SMILESCC(C)N1CCN(C(=O)C(O)C(C)(F)F)CC1
InChIInChI=1S/C11H20F2N2O2/c1-8(2)14-4-6-15(7-5-14)10(17)9(16)11(3,12)13/h8-9,16H,4-7H2,1-3H3
InChIKeyMXFYZRJKLWPTNE-UHFFFAOYSA-N
MW250.29 g/mol
LogP0.56
Rot. Bonds3

About 3,3-difluoro-2-hydroxy-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one

3,3-difluoro-2-hydroxy-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one (PubChem CID 126752719) has the molecular formula C11H20F2N2O2 and a molecular weight of 250.29 g/mol. Its IUPAC name is 3,3-difluoro-2-hydroxy-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one.

Molecular Properties

Compound Name3,3-difluoro-2-hydroxy-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one
PubChem CID126752719
Molecular FormulaC11H20F2N2O2
Molecular Weight250.29 g/mol
Exact Mass250.15
IUPAC Name3,3-difluoro-2-hydroxy-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one
SMILESCC(C)N1CCN(C(=O)C(O)C(C)(F)F)CC1
InChIInChI=1S/C11H20F2N2O2/c1-8(2)14-4-6-15(7-5-14)10(17)9(16)11(3,12)13/h8-9,16H,4-7H2,1-3H3
InChIKeyMXFYZRJKLWPTNE-UHFFFAOYSA-N
XLogP0.56
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-2-hydroxy-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one?
The IUPAC name of 3,3-difluoro-2-hydroxy-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one (CID 126752719) is 3,3-difluoro-2-hydroxy-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one.
What is the SMILES notation for 3,3-difluoro-2-hydroxy-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one?
The canonical SMILES for 3,3-difluoro-2-hydroxy-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one is CC(C)N1CCN(C(=O)C(O)C(C)(F)F)CC1.
What is the InChIKey of 3,3-difluoro-2-hydroxy-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one?
The InChIKey is MXFYZRJKLWPTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F2N2O2/c1-8(2)14-4-6-15(7-5-14)10(17)9(16)11(3,12)13/h8-9,16H,4-7H2,1-3H3.
What are the key properties of 3,3-difluoro-2-hydroxy-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one?
3,3-difluoro-2-hydroxy-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one has a molecular weight of 250.29 g/mol, XLogP of 0.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-2-hydroxy-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one is sourced from PubChem (CID 126752719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).