1-(3,3-difluoropyrrolidin-1-yl)-3-methylbutan-1-one

C9H15F2NO — CID 59665220

IUPAC1-(3,3-difluoropyrrolidin-1-yl)-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCC(F)(F)C1
InChIInChI=1S/C9H15F2NO/c1-7(2)5-8(13)12-4-3-9(10,11)6-12/h7H,3-6H2,1-2H3
InChIKeyJPEFMEVKTQIRFB-UHFFFAOYSA-N
MW191.22 g/mol
LogP1.90
Rot. Bonds2

About 1-(3,3-difluoropyrrolidin-1-yl)-3-methylbutan-1-one

1-(3,3-difluoropyrrolidin-1-yl)-3-methylbutan-1-one (PubChem CID 59665220) has the molecular formula C9H15F2NO and a molecular weight of 191.22 g/mol. Its IUPAC name is 1-(3,3-difluoropyrrolidin-1-yl)-3-methylbutan-1-one.

Molecular Properties

Compound Name1-(3,3-difluoropyrrolidin-1-yl)-3-methylbutan-1-one
PubChem CID59665220
Molecular FormulaC9H15F2NO
Molecular Weight191.22 g/mol
Exact Mass191.11
IUPAC Name1-(3,3-difluoropyrrolidin-1-yl)-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCC(F)(F)C1
InChIInChI=1S/C9H15F2NO/c1-7(2)5-8(13)12-4-3-9(10,11)6-12/h7H,3-6H2,1-2H3
InChIKeyJPEFMEVKTQIRFB-UHFFFAOYSA-N
XLogP1.90
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.22
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-difluoropyrrolidin-1-yl)-3-methylbutan-1-one?
The IUPAC name of 1-(3,3-difluoropyrrolidin-1-yl)-3-methylbutan-1-one (CID 59665220) is 1-(3,3-difluoropyrrolidin-1-yl)-3-methylbutan-1-one.
What is the SMILES notation for 1-(3,3-difluoropyrrolidin-1-yl)-3-methylbutan-1-one?
The canonical SMILES for 1-(3,3-difluoropyrrolidin-1-yl)-3-methylbutan-1-one is CC(C)CC(=O)N1CCC(F)(F)C1.
What is the InChIKey of 1-(3,3-difluoropyrrolidin-1-yl)-3-methylbutan-1-one?
The InChIKey is JPEFMEVKTQIRFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2NO/c1-7(2)5-8(13)12-4-3-9(10,11)6-12/h7H,3-6H2,1-2H3.
What are the key properties of 1-(3,3-difluoropyrrolidin-1-yl)-3-methylbutan-1-one?
1-(3,3-difluoropyrrolidin-1-yl)-3-methylbutan-1-one has a molecular weight of 191.22 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-difluoropyrrolidin-1-yl)-3-methylbutan-1-one is sourced from PubChem (CID 59665220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).