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

C9H15F2NO2 — CID 131224790

IUPAC3,3-difluoro-1-(4-hydroxy-2-methylpyrrolidin-1-yl)butan-1-one
SMILESCC1CC(O)CN1C(=O)CC(C)(F)F
InChIInChI=1S/C9H15F2NO2/c1-6-3-7(13)5-12(6)8(14)4-9(2,10)11/h6-7,13H,3-5H2,1-2H3
InChIKeyWVAQCQOJISCOBP-UHFFFAOYSA-N
MW207.22 g/mol
LogP1.01
Rot. Bonds2

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

3,3-difluoro-1-(4-hydroxy-2-methylpyrrolidin-1-yl)butan-1-one (PubChem CID 131224790) has the molecular formula C9H15F2NO2 and a molecular weight of 207.22 g/mol. Its IUPAC name is 3,3-difluoro-1-(4-hydroxy-2-methylpyrrolidin-1-yl)butan-1-one.

Molecular Properties

Compound Name3,3-difluoro-1-(4-hydroxy-2-methylpyrrolidin-1-yl)butan-1-one
PubChem CID131224790
Molecular FormulaC9H15F2NO2
Molecular Weight207.22 g/mol
Exact Mass207.11
IUPAC Name3,3-difluoro-1-(4-hydroxy-2-methylpyrrolidin-1-yl)butan-1-one
SMILESCC1CC(O)CN1C(=O)CC(C)(F)F
InChIInChI=1S/C9H15F2NO2/c1-6-3-7(13)5-12(6)8(14)4-9(2,10)11/h6-7,13H,3-5H2,1-2H3
InChIKeyWVAQCQOJISCOBP-UHFFFAOYSA-N
XLogP1.01
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.22
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-1-(4-hydroxy-2-methylpyrrolidin-1-yl)butan-1-one?
The IUPAC name of 3,3-difluoro-1-(4-hydroxy-2-methylpyrrolidin-1-yl)butan-1-one (CID 131224790) is 3,3-difluoro-1-(4-hydroxy-2-methylpyrrolidin-1-yl)butan-1-one.
What is the SMILES notation for 3,3-difluoro-1-(4-hydroxy-2-methylpyrrolidin-1-yl)butan-1-one?
The canonical SMILES for 3,3-difluoro-1-(4-hydroxy-2-methylpyrrolidin-1-yl)butan-1-one is CC1CC(O)CN1C(=O)CC(C)(F)F.
What is the InChIKey of 3,3-difluoro-1-(4-hydroxy-2-methylpyrrolidin-1-yl)butan-1-one?
The InChIKey is WVAQCQOJISCOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2NO2/c1-6-3-7(13)5-12(6)8(14)4-9(2,10)11/h6-7,13H,3-5H2,1-2H3.
What are the key properties of 3,3-difluoro-1-(4-hydroxy-2-methylpyrrolidin-1-yl)butan-1-one?
3,3-difluoro-1-(4-hydroxy-2-methylpyrrolidin-1-yl)butan-1-one has a molecular weight of 207.22 g/mol, XLogP of 1.01, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-1-(4-hydroxy-2-methylpyrrolidin-1-yl)butan-1-one is sourced from PubChem (CID 131224790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).