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

C9H15F2NO — CID 105444839

IUPAC3,3-difluoro-4-(1-methylpyrrolidin-3-yl)butan-2-one
SMILESCC(=O)C(F)(F)CC1CCN(C)C1
InChIInChI=1S/C9H15F2NO/c1-7(13)9(10,11)5-8-3-4-12(2)6-8/h8H,3-6H2,1-2H3
InChIKeyDRGUXSHYIATKQQ-UHFFFAOYSA-N
MW191.22 g/mol
LogP1.55
Rot. Bonds3

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

3,3-difluoro-4-(1-methylpyrrolidin-3-yl)butan-2-one (PubChem CID 105444839) has the molecular formula C9H15F2NO and a molecular weight of 191.22 g/mol. Its IUPAC name is 3,3-difluoro-4-(1-methylpyrrolidin-3-yl)butan-2-one.

Molecular Properties

Compound Name3,3-difluoro-4-(1-methylpyrrolidin-3-yl)butan-2-one
PubChem CID105444839
Molecular FormulaC9H15F2NO
Molecular Weight191.22 g/mol
Exact Mass191.11
IUPAC Name3,3-difluoro-4-(1-methylpyrrolidin-3-yl)butan-2-one
SMILESCC(=O)C(F)(F)CC1CCN(C)C1
InChIInChI=1S/C9H15F2NO/c1-7(13)9(10,11)5-8-3-4-12(2)6-8/h8H,3-6H2,1-2H3
InChIKeyDRGUXSHYIATKQQ-UHFFFAOYSA-N
XLogP1.55
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.22
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-4-(1-methylpyrrolidin-3-yl)butan-2-one?
The IUPAC name of 3,3-difluoro-4-(1-methylpyrrolidin-3-yl)butan-2-one (CID 105444839) is 3,3-difluoro-4-(1-methylpyrrolidin-3-yl)butan-2-one.
What is the SMILES notation for 3,3-difluoro-4-(1-methylpyrrolidin-3-yl)butan-2-one?
The canonical SMILES for 3,3-difluoro-4-(1-methylpyrrolidin-3-yl)butan-2-one is CC(=O)C(F)(F)CC1CCN(C)C1.
What is the InChIKey of 3,3-difluoro-4-(1-methylpyrrolidin-3-yl)butan-2-one?
The InChIKey is DRGUXSHYIATKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2NO/c1-7(13)9(10,11)5-8-3-4-12(2)6-8/h8H,3-6H2,1-2H3.
What are the key properties of 3,3-difluoro-4-(1-methylpyrrolidin-3-yl)butan-2-one?
3,3-difluoro-4-(1-methylpyrrolidin-3-yl)butan-2-one has a molecular weight of 191.22 g/mol, XLogP of 1.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-4-(1-methylpyrrolidin-3-yl)butan-2-one is sourced from PubChem (CID 105444839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).