3,3-difluoro-4-pyrrolidin-3-ylbutan-2-one

C8H13F2NO — CID 105436771

IUPAC3,3-difluoro-4-pyrrolidin-3-ylbutan-2-one
SMILESCC(=O)C(F)(F)CC1CCNC1
InChIInChI=1S/C8H13F2NO/c1-6(12)8(9,10)4-7-2-3-11-5-7/h7,11H,2-5H2,1H3
InChIKeyLCNHVZYLHBJWSD-UHFFFAOYSA-N
MW177.19 g/mol
LogP1.21
Rot. Bonds3

About 3,3-difluoro-4-pyrrolidin-3-ylbutan-2-one

3,3-difluoro-4-pyrrolidin-3-ylbutan-2-one (PubChem CID 105436771) has the molecular formula C8H13F2NO and a molecular weight of 177.19 g/mol. Its IUPAC name is 3,3-difluoro-4-pyrrolidin-3-ylbutan-2-one.

Molecular Properties

Compound Name3,3-difluoro-4-pyrrolidin-3-ylbutan-2-one
PubChem CID105436771
Molecular FormulaC8H13F2NO
Molecular Weight177.19 g/mol
Exact Mass177.10
IUPAC Name3,3-difluoro-4-pyrrolidin-3-ylbutan-2-one
SMILESCC(=O)C(F)(F)CC1CCNC1
InChIInChI=1S/C8H13F2NO/c1-6(12)8(9,10)4-7-2-3-11-5-7/h7,11H,2-5H2,1H3
InChIKeyLCNHVZYLHBJWSD-UHFFFAOYSA-N
XLogP1.21
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.19
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-4-pyrrolidin-3-ylbutan-2-one?
The IUPAC name of 3,3-difluoro-4-pyrrolidin-3-ylbutan-2-one (CID 105436771) is 3,3-difluoro-4-pyrrolidin-3-ylbutan-2-one.
What is the SMILES notation for 3,3-difluoro-4-pyrrolidin-3-ylbutan-2-one?
The canonical SMILES for 3,3-difluoro-4-pyrrolidin-3-ylbutan-2-one is CC(=O)C(F)(F)CC1CCNC1.
What is the InChIKey of 3,3-difluoro-4-pyrrolidin-3-ylbutan-2-one?
The InChIKey is LCNHVZYLHBJWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F2NO/c1-6(12)8(9,10)4-7-2-3-11-5-7/h7,11H,2-5H2,1H3.
What are the key properties of 3,3-difluoro-4-pyrrolidin-3-ylbutan-2-one?
3,3-difluoro-4-pyrrolidin-3-ylbutan-2-one has a molecular weight of 177.19 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-4-pyrrolidin-3-ylbutan-2-one is sourced from PubChem (CID 105436771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).