3,3-difluoro-4-(phenylselanylmethyl)-1-prop-2-enylpyrrolidin-2-one

C14H15F2NOSe — CID 10936406

IUPAC3,3-difluoro-4-(phenylselanylmethyl)-1-prop-2-enylpyrrolidin-2-one
SMILESC=CCN1CC(C[Se]c2ccccc2)C(F)(F)C1=O
InChIInChI=1S/C14H15F2NOSe/c1-2-8-17-9-11(14(15,16)13(17)18)10-19-12-6-4-3-5-7-12/h2-7,11H,1,8-10H2
InChIKeyBPBYLAPYEWWTGL-UHFFFAOYSA-N
MW330.24 g/mol
LogP1.71
Rot. Bonds5

About 3,3-difluoro-4-(phenylselanylmethyl)-1-prop-2-enylpyrrolidin-2-one

3,3-difluoro-4-(phenylselanylmethyl)-1-prop-2-enylpyrrolidin-2-one (PubChem CID 10936406) has the molecular formula C14H15F2NOSe and a molecular weight of 330.24 g/mol. Its IUPAC name is 3,3-difluoro-4-(phenylselanylmethyl)-1-prop-2-enylpyrrolidin-2-one.

Molecular Properties

Compound Name3,3-difluoro-4-(phenylselanylmethyl)-1-prop-2-enylpyrrolidin-2-one
PubChem CID10936406
Molecular FormulaC14H15F2NOSe
Molecular Weight330.24 g/mol
Exact Mass331.03
IUPAC Name3,3-difluoro-4-(phenylselanylmethyl)-1-prop-2-enylpyrrolidin-2-one
SMILESC=CCN1CC(C[Se]c2ccccc2)C(F)(F)C1=O
InChIInChI=1S/C14H15F2NOSe/c1-2-8-17-9-11(14(15,16)13(17)18)10-19-12-6-4-3-5-7-12/h2-7,11H,1,8-10H2
InChIKeyBPBYLAPYEWWTGL-UHFFFAOYSA-N
XLogP1.71
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.24
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-4-(phenylselanylmethyl)-1-prop-2-enylpyrrolidin-2-one?
The IUPAC name of 3,3-difluoro-4-(phenylselanylmethyl)-1-prop-2-enylpyrrolidin-2-one (CID 10936406) is 3,3-difluoro-4-(phenylselanylmethyl)-1-prop-2-enylpyrrolidin-2-one.
What is the SMILES notation for 3,3-difluoro-4-(phenylselanylmethyl)-1-prop-2-enylpyrrolidin-2-one?
The canonical SMILES for 3,3-difluoro-4-(phenylselanylmethyl)-1-prop-2-enylpyrrolidin-2-one is C=CCN1CC(C[Se]c2ccccc2)C(F)(F)C1=O.
What is the InChIKey of 3,3-difluoro-4-(phenylselanylmethyl)-1-prop-2-enylpyrrolidin-2-one?
The InChIKey is BPBYLAPYEWWTGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2NOSe/c1-2-8-17-9-11(14(15,16)13(17)18)10-19-12-6-4-3-5-7-12/h2-7,11H,1,8-10H2.
What are the key properties of 3,3-difluoro-4-(phenylselanylmethyl)-1-prop-2-enylpyrrolidin-2-one?
3,3-difluoro-4-(phenylselanylmethyl)-1-prop-2-enylpyrrolidin-2-one has a molecular weight of 330.24 g/mol, XLogP of 1.71, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-4-(phenylselanylmethyl)-1-prop-2-enylpyrrolidin-2-one is sourced from PubChem (CID 10936406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).