1-[2-(2,5-difluorophenyl)-2-hydroxyethyl]-3,3-diethylpyrrolidine-2,5-dione

C16H19F2NO3 — CID 51086580

IUPAC1-[2-(2,5-difluorophenyl)-2-hydroxyethyl]-3,3-diethylpyrrolidine-2,5-dione
SMILESCCC1(CC)CC(=O)N(CC(O)c2cc(F)ccc2F)C1=O
InChIInChI=1S/C16H19F2NO3/c1-3-16(4-2)8-14(21)19(15(16)22)9-13(20)11-7-10(17)5-6-12(11)18/h5-7,13,20H,3-4,8-9H2,1-2H3
InChIKeySWHJBVNCPXCPJO-UHFFFAOYSA-N
MW311.33 g/mol
LogP2.56
Rot. Bonds5

About 1-[2-(2,5-difluorophenyl)-2-hydroxyethyl]-3,3-diethylpyrrolidine-2,5-dione

1-[2-(2,5-difluorophenyl)-2-hydroxyethyl]-3,3-diethylpyrrolidine-2,5-dione (PubChem CID 51086580) has the molecular formula C16H19F2NO3 and a molecular weight of 311.33 g/mol. Its IUPAC name is 1-[2-(2,5-difluorophenyl)-2-hydroxyethyl]-3,3-diethylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[2-(2,5-difluorophenyl)-2-hydroxyethyl]-3,3-diethylpyrrolidine-2,5-dione
PubChem CID51086580
Molecular FormulaC16H19F2NO3
Molecular Weight311.33 g/mol
Exact Mass311.13
IUPAC Name1-[2-(2,5-difluorophenyl)-2-hydroxyethyl]-3,3-diethylpyrrolidine-2,5-dione
SMILESCCC1(CC)CC(=O)N(CC(O)c2cc(F)ccc2F)C1=O
InChIInChI=1S/C16H19F2NO3/c1-3-16(4-2)8-14(21)19(15(16)22)9-13(20)11-7-10(17)5-6-12(11)18/h5-7,13,20H,3-4,8-9H2,1-2H3
InChIKeySWHJBVNCPXCPJO-UHFFFAOYSA-N
XLogP2.56
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,5-difluorophenyl)-2-hydroxyethyl]-3,3-diethylpyrrolidine-2,5-dione?
The IUPAC name of 1-[2-(2,5-difluorophenyl)-2-hydroxyethyl]-3,3-diethylpyrrolidine-2,5-dione (CID 51086580) is 1-[2-(2,5-difluorophenyl)-2-hydroxyethyl]-3,3-diethylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-[2-(2,5-difluorophenyl)-2-hydroxyethyl]-3,3-diethylpyrrolidine-2,5-dione?
The canonical SMILES for 1-[2-(2,5-difluorophenyl)-2-hydroxyethyl]-3,3-diethylpyrrolidine-2,5-dione is CCC1(CC)CC(=O)N(CC(O)c2cc(F)ccc2F)C1=O.
What is the InChIKey of 1-[2-(2,5-difluorophenyl)-2-hydroxyethyl]-3,3-diethylpyrrolidine-2,5-dione?
The InChIKey is SWHJBVNCPXCPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2NO3/c1-3-16(4-2)8-14(21)19(15(16)22)9-13(20)11-7-10(17)5-6-12(11)18/h5-7,13,20H,3-4,8-9H2,1-2H3.
What are the key properties of 1-[2-(2,5-difluorophenyl)-2-hydroxyethyl]-3,3-diethylpyrrolidine-2,5-dione?
1-[2-(2,5-difluorophenyl)-2-hydroxyethyl]-3,3-diethylpyrrolidine-2,5-dione has a molecular weight of 311.33 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,5-difluorophenyl)-2-hydroxyethyl]-3,3-diethylpyrrolidine-2,5-dione is sourced from PubChem (CID 51086580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).