2,2-difluoro-3-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)-1-pyrrolidin-1-ylpropan-1-one

C16H18F2N2O2 — CID 162417848

IUPAC2,2-difluoro-3-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)-1-pyrrolidin-1-ylpropan-1-one
SMILESO=C(N1CCCC1)C(F)(F)CC1CC(c2ccccc2)=NO1
InChIInChI=1S/C16H18F2N2O2/c17-16(18,15(21)20-8-4-5-9-20)11-13-10-14(19-22-13)12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11H2
InChIKeyPCYACTLAEULXHE-UHFFFAOYSA-N
MW308.33 g/mol
LogP2.83
Rot. Bonds4

About 2,2-difluoro-3-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)-1-pyrrolidin-1-ylpropan-1-one

2,2-difluoro-3-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 162417848) has the molecular formula C16H18F2N2O2 and a molecular weight of 308.33 g/mol. Its IUPAC name is 2,2-difluoro-3-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name2,2-difluoro-3-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)-1-pyrrolidin-1-ylpropan-1-one
PubChem CID162417848
Molecular FormulaC16H18F2N2O2
Molecular Weight308.33 g/mol
Exact Mass308.13
IUPAC Name2,2-difluoro-3-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)-1-pyrrolidin-1-ylpropan-1-one
SMILESO=C(N1CCCC1)C(F)(F)CC1CC(c2ccccc2)=NO1
InChIInChI=1S/C16H18F2N2O2/c17-16(18,15(21)20-8-4-5-9-20)11-13-10-14(19-22-13)12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11H2
InChIKeyPCYACTLAEULXHE-UHFFFAOYSA-N
XLogP2.83
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 2,2-difluoro-3-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)-1-pyrrolidin-1-ylpropan-1-one (CID 162417848) is 2,2-difluoro-3-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 2,2-difluoro-3-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 2,2-difluoro-3-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)-1-pyrrolidin-1-ylpropan-1-one is O=C(N1CCCC1)C(F)(F)CC1CC(c2ccccc2)=NO1.
What is the InChIKey of 2,2-difluoro-3-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is PCYACTLAEULXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N2O2/c17-16(18,15(21)20-8-4-5-9-20)11-13-10-14(19-22-13)12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11H2.
What are the key properties of 2,2-difluoro-3-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)-1-pyrrolidin-1-ylpropan-1-one?
2,2-difluoro-3-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 308.33 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 162417848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).