5-(4-ethylphenyl)-3,3-difluoro-5-methoxypyrrolidin-2-one

C13H15F2NO2 — CID 169095498

IUPAC5-(4-ethylphenyl)-3,3-difluoro-5-methoxypyrrolidin-2-one
SMILESCCc1ccc(C2(OC)CC(F)(F)C(=O)N2)cc1
InChIInChI=1S/C13H15F2NO2/c1-3-9-4-6-10(7-5-9)13(18-2)8-12(14,15)11(17)16-13/h4-7H,3,8H2,1-2H3,(H,16,17)
InChIKeyBTVCLYBTXBBHDF-UHFFFAOYSA-N
MW255.26 g/mol
LogP2.20
Rot. Bonds3

About 5-(4-ethylphenyl)-3,3-difluoro-5-methoxypyrrolidin-2-one

5-(4-ethylphenyl)-3,3-difluoro-5-methoxypyrrolidin-2-one (PubChem CID 169095498) has the molecular formula C13H15F2NO2 and a molecular weight of 255.26 g/mol. Its IUPAC name is 5-(4-ethylphenyl)-3,3-difluoro-5-methoxypyrrolidin-2-one.

Molecular Properties

Compound Name5-(4-ethylphenyl)-3,3-difluoro-5-methoxypyrrolidin-2-one
PubChem CID169095498
Molecular FormulaC13H15F2NO2
Molecular Weight255.26 g/mol
Exact Mass255.11
IUPAC Name5-(4-ethylphenyl)-3,3-difluoro-5-methoxypyrrolidin-2-one
SMILESCCc1ccc(C2(OC)CC(F)(F)C(=O)N2)cc1
InChIInChI=1S/C13H15F2NO2/c1-3-9-4-6-10(7-5-9)13(18-2)8-12(14,15)11(17)16-13/h4-7H,3,8H2,1-2H3,(H,16,17)
InChIKeyBTVCLYBTXBBHDF-UHFFFAOYSA-N
XLogP2.20
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.26
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(4-ethylphenyl)-3,3-difluoro-5-methoxypyrrolidin-2-one?
The IUPAC name of 5-(4-ethylphenyl)-3,3-difluoro-5-methoxypyrrolidin-2-one (CID 169095498) is 5-(4-ethylphenyl)-3,3-difluoro-5-methoxypyrrolidin-2-one.
What is the SMILES notation for 5-(4-ethylphenyl)-3,3-difluoro-5-methoxypyrrolidin-2-one?
The canonical SMILES for 5-(4-ethylphenyl)-3,3-difluoro-5-methoxypyrrolidin-2-one is CCc1ccc(C2(OC)CC(F)(F)C(=O)N2)cc1.
What is the InChIKey of 5-(4-ethylphenyl)-3,3-difluoro-5-methoxypyrrolidin-2-one?
The InChIKey is BTVCLYBTXBBHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO2/c1-3-9-4-6-10(7-5-9)13(18-2)8-12(14,15)11(17)16-13/h4-7H,3,8H2,1-2H3,(H,16,17).
What are the key properties of 5-(4-ethylphenyl)-3,3-difluoro-5-methoxypyrrolidin-2-one?
5-(4-ethylphenyl)-3,3-difluoro-5-methoxypyrrolidin-2-one has a molecular weight of 255.26 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethylphenyl)-3,3-difluoro-5-methoxypyrrolidin-2-one is sourced from PubChem (CID 169095498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).