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

C8H13F2NO — CID 67978729

IUPAC1-(3,3-difluoropyrrolidin-1-yl)butan-1-one
SMILESCCCC(=O)N1CCC(F)(F)C1
InChIInChI=1S/C8H13F2NO/c1-2-3-7(12)11-5-4-8(9,10)6-11/h2-6H2,1H3
InChIKeyWLUCLJXWKKGOPV-UHFFFAOYSA-N
MW177.19 g/mol
LogP1.65
Rot. Bonds2

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

1-(3,3-difluoropyrrolidin-1-yl)butan-1-one (PubChem CID 67978729) has the molecular formula C8H13F2NO and a molecular weight of 177.19 g/mol. Its IUPAC name is 1-(3,3-difluoropyrrolidin-1-yl)butan-1-one.

Molecular Properties

Compound Name1-(3,3-difluoropyrrolidin-1-yl)butan-1-one
PubChem CID67978729
Molecular FormulaC8H13F2NO
Molecular Weight177.19 g/mol
Exact Mass177.10
IUPAC Name1-(3,3-difluoropyrrolidin-1-yl)butan-1-one
SMILESCCCC(=O)N1CCC(F)(F)C1
InChIInChI=1S/C8H13F2NO/c1-2-3-7(12)11-5-4-8(9,10)6-11/h2-6H2,1H3
InChIKeyWLUCLJXWKKGOPV-UHFFFAOYSA-N
XLogP1.65
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.19
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

N-methyl-2-pyrrolidone
CID 13387
N-ethyl-2-pyrrolidone
CID 17595
2-Pyrrolidinone, 1-butyl-
CID 18984
Pyrrolidine, 1-(1-oxobutyl)-
CID 303117
1-Propyl-pyrrolidin-2-one
CID 566544
2,2,3,3,4,4,4-Heptafluoro-1-pyrrolidin-1-ylbutan-1-one
CID 326528
N,N-Dibutyl-2,2,3,3,4,4,4-heptafluorobutanamide
CID 617533
N,N-Diethyl-2,2,3,3,4,4,4-heptafluorobutanamide
CID 5051020
1-(~2~H_3_)Methyl(~2~H_6_)pyrrolidin-2-one
CID 16217555
N,N-Dibutyl-2,2,2-trifluoroacetamide
CID 307195
2,2,2-Trifluoro-1-(pyrrolidin-1-yl)ethanone
CID 566724
3,3-Difluoro-1-methylpyrrolidin-2-one
CID 45087645

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-difluoropyrrolidin-1-yl)butan-1-one?
The IUPAC name of 1-(3,3-difluoropyrrolidin-1-yl)butan-1-one (CID 67978729) is 1-(3,3-difluoropyrrolidin-1-yl)butan-1-one.
What is the SMILES notation for 1-(3,3-difluoropyrrolidin-1-yl)butan-1-one?
The canonical SMILES for 1-(3,3-difluoropyrrolidin-1-yl)butan-1-one is CCCC(=O)N1CCC(F)(F)C1.
What is the InChIKey of 1-(3,3-difluoropyrrolidin-1-yl)butan-1-one?
The InChIKey is WLUCLJXWKKGOPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F2NO/c1-2-3-7(12)11-5-4-8(9,10)6-11/h2-6H2,1H3.
What are the key properties of 1-(3,3-difluoropyrrolidin-1-yl)butan-1-one?
1-(3,3-difluoropyrrolidin-1-yl)butan-1-one has a molecular weight of 177.19 g/mol, XLogP of 1.65, 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)butan-1-one is sourced from PubChem (CID 67978729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).