1-[1-(3,4-difluorophenyl)pyrrolidin-3-yl]propan-1-one

C13H15F2NO — CID 83981617

IUPAC1-[1-(3,4-difluorophenyl)pyrrolidin-3-yl]propan-1-one
SMILESCCC(=O)C1CCN(c2ccc(F)c(F)c2)C1
InChIInChI=1S/C13H15F2NO/c1-2-13(17)9-5-6-16(8-9)10-3-4-11(14)12(15)7-10/h3-4,7,9H,2,5-6,8H2,1H3
InChIKeyJYINGNGSGZRACM-UHFFFAOYSA-N
MW239.26 g/mol
LogP2.77
Rot. Bonds3

About 1-[1-(3,4-difluorophenyl)pyrrolidin-3-yl]propan-1-one

1-[1-(3,4-difluorophenyl)pyrrolidin-3-yl]propan-1-one (PubChem CID 83981617) has the molecular formula C13H15F2NO and a molecular weight of 239.26 g/mol. Its IUPAC name is 1-[1-(3,4-difluorophenyl)pyrrolidin-3-yl]propan-1-one.

Molecular Properties

Compound Name1-[1-(3,4-difluorophenyl)pyrrolidin-3-yl]propan-1-one
PubChem CID83981617
Molecular FormulaC13H15F2NO
Molecular Weight239.26 g/mol
Exact Mass239.11
IUPAC Name1-[1-(3,4-difluorophenyl)pyrrolidin-3-yl]propan-1-one
SMILESCCC(=O)C1CCN(c2ccc(F)c(F)c2)C1
InChIInChI=1S/C13H15F2NO/c1-2-13(17)9-5-6-16(8-9)10-3-4-11(14)12(15)7-10/h3-4,7,9H,2,5-6,8H2,1H3
InChIKeyJYINGNGSGZRACM-UHFFFAOYSA-N
XLogP2.77
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.26
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-difluorophenyl)pyrrolidin-3-yl]propan-1-one?
The IUPAC name of 1-[1-(3,4-difluorophenyl)pyrrolidin-3-yl]propan-1-one (CID 83981617) is 1-[1-(3,4-difluorophenyl)pyrrolidin-3-yl]propan-1-one.
What is the SMILES notation for 1-[1-(3,4-difluorophenyl)pyrrolidin-3-yl]propan-1-one?
The canonical SMILES for 1-[1-(3,4-difluorophenyl)pyrrolidin-3-yl]propan-1-one is CCC(=O)C1CCN(c2ccc(F)c(F)c2)C1.
What is the InChIKey of 1-[1-(3,4-difluorophenyl)pyrrolidin-3-yl]propan-1-one?
The InChIKey is JYINGNGSGZRACM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO/c1-2-13(17)9-5-6-16(8-9)10-3-4-11(14)12(15)7-10/h3-4,7,9H,2,5-6,8H2,1H3.
What are the key properties of 1-[1-(3,4-difluorophenyl)pyrrolidin-3-yl]propan-1-one?
1-[1-(3,4-difluorophenyl)pyrrolidin-3-yl]propan-1-one has a molecular weight of 239.26 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-difluorophenyl)pyrrolidin-3-yl]propan-1-one is sourced from PubChem (CID 83981617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).