3,3-difluoro-5-[[(5-hydroxy-2,2-dimethylpentyl)amino]methyl]oxolan-2-one

C12H21F2NO3 — CID 106147139

IUPAC3,3-difluoro-5-[[(5-hydroxy-2,2-dimethylpentyl)amino]methyl]oxolan-2-one
SMILESCC(C)(CCCO)CNCC1CC(F)(F)C(=O)O1
InChIInChI=1S/C12H21F2NO3/c1-11(2,4-3-5-16)8-15-7-9-6-12(13,14)10(17)18-9/h9,15-16H,3-8H2,1-2H3
InChIKeyRESHVFQUSXLIDK-UHFFFAOYSA-N
MW265.30 g/mol
LogP1.33
Rot. Bonds7

About 3,3-difluoro-5-[[(5-hydroxy-2,2-dimethylpentyl)amino]methyl]oxolan-2-one

3,3-difluoro-5-[[(5-hydroxy-2,2-dimethylpentyl)amino]methyl]oxolan-2-one (PubChem CID 106147139) has the molecular formula C12H21F2NO3 and a molecular weight of 265.30 g/mol. Its IUPAC name is 3,3-difluoro-5-[[(5-hydroxy-2,2-dimethylpentyl)amino]methyl]oxolan-2-one.

Molecular Properties

Compound Name3,3-difluoro-5-[[(5-hydroxy-2,2-dimethylpentyl)amino]methyl]oxolan-2-one
PubChem CID106147139
Molecular FormulaC12H21F2NO3
Molecular Weight265.30 g/mol
Exact Mass265.15
IUPAC Name3,3-difluoro-5-[[(5-hydroxy-2,2-dimethylpentyl)amino]methyl]oxolan-2-one
SMILESCC(C)(CCCO)CNCC1CC(F)(F)C(=O)O1
InChIInChI=1S/C12H21F2NO3/c1-11(2,4-3-5-16)8-15-7-9-6-12(13,14)10(17)18-9/h9,15-16H,3-8H2,1-2H3
InChIKeyRESHVFQUSXLIDK-UHFFFAOYSA-N
XLogP1.33
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.30
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-5-[[(5-hydroxy-2,2-dimethylpentyl)amino]methyl]oxolan-2-one?
The IUPAC name of 3,3-difluoro-5-[[(5-hydroxy-2,2-dimethylpentyl)amino]methyl]oxolan-2-one (CID 106147139) is 3,3-difluoro-5-[[(5-hydroxy-2,2-dimethylpentyl)amino]methyl]oxolan-2-one.
What is the SMILES notation for 3,3-difluoro-5-[[(5-hydroxy-2,2-dimethylpentyl)amino]methyl]oxolan-2-one?
The canonical SMILES for 3,3-difluoro-5-[[(5-hydroxy-2,2-dimethylpentyl)amino]methyl]oxolan-2-one is CC(C)(CCCO)CNCC1CC(F)(F)C(=O)O1.
What is the InChIKey of 3,3-difluoro-5-[[(5-hydroxy-2,2-dimethylpentyl)amino]methyl]oxolan-2-one?
The InChIKey is RESHVFQUSXLIDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F2NO3/c1-11(2,4-3-5-16)8-15-7-9-6-12(13,14)10(17)18-9/h9,15-16H,3-8H2,1-2H3.
What are the key properties of 3,3-difluoro-5-[[(5-hydroxy-2,2-dimethylpentyl)amino]methyl]oxolan-2-one?
3,3-difluoro-5-[[(5-hydroxy-2,2-dimethylpentyl)amino]methyl]oxolan-2-one has a molecular weight of 265.30 g/mol, XLogP of 1.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-5-[[(5-hydroxy-2,2-dimethylpentyl)amino]methyl]oxolan-2-one is sourced from PubChem (CID 106147139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).