5-[(4-fluorophenyl)methyl]-3,3-dimethylpyrrolidin-2-one

C13H16FNO — CID 3024920

IUPAC5-[(4-fluorophenyl)methyl]-3,3-dimethylpyrrolidin-2-one
SMILESCC1(C)CC(Cc2ccc(F)cc2)NC1=O
InChIInChI=1S/C13H16FNO/c1-13(2)8-11(15-12(13)16)7-9-3-5-10(14)6-4-9/h3-6,11H,7-8H2,1-2H3,(H,15,16)
InChIKeyLCCFHKXRTCVOCD-UHFFFAOYSA-N
MW221.27 g/mol
LogP2.28
Rot. Bonds2

About 5-[(4-fluorophenyl)methyl]-3,3-dimethylpyrrolidin-2-one

5-[(4-fluorophenyl)methyl]-3,3-dimethylpyrrolidin-2-one (PubChem CID 3024920) has the molecular formula C13H16FNO and a molecular weight of 221.27 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methyl]-3,3-dimethylpyrrolidin-2-one.

Molecular Properties

Compound Name5-[(4-fluorophenyl)methyl]-3,3-dimethylpyrrolidin-2-one
PubChem CID3024920
Molecular FormulaC13H16FNO
Molecular Weight221.27 g/mol
Exact Mass221.12
IUPAC Name5-[(4-fluorophenyl)methyl]-3,3-dimethylpyrrolidin-2-one
SMILESCC1(C)CC(Cc2ccc(F)cc2)NC1=O
InChIInChI=1S/C13H16FNO/c1-13(2)8-11(15-12(13)16)7-9-3-5-10(14)6-4-9/h3-6,11H,7-8H2,1-2H3,(H,15,16)
InChIKeyLCCFHKXRTCVOCD-UHFFFAOYSA-N
XLogP2.28
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.27
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 5-[(4-fluorophenyl)methyl]-3,3-dimethylpyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)methyl]-3,3-dimethylpyrrolidin-2-one?
The IUPAC name of 5-[(4-fluorophenyl)methyl]-3,3-dimethylpyrrolidin-2-one (CID 3024920) is 5-[(4-fluorophenyl)methyl]-3,3-dimethylpyrrolidin-2-one.
What is the SMILES notation for 5-[(4-fluorophenyl)methyl]-3,3-dimethylpyrrolidin-2-one?
The canonical SMILES for 5-[(4-fluorophenyl)methyl]-3,3-dimethylpyrrolidin-2-one is CC1(C)CC(Cc2ccc(F)cc2)NC1=O.
What is the InChIKey of 5-[(4-fluorophenyl)methyl]-3,3-dimethylpyrrolidin-2-one?
The InChIKey is LCCFHKXRTCVOCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO/c1-13(2)8-11(15-12(13)16)7-9-3-5-10(14)6-4-9/h3-6,11H,7-8H2,1-2H3,(H,15,16).
What are the key properties of 5-[(4-fluorophenyl)methyl]-3,3-dimethylpyrrolidin-2-one?
5-[(4-fluorophenyl)methyl]-3,3-dimethylpyrrolidin-2-one has a molecular weight of 221.27 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)methyl]-3,3-dimethylpyrrolidin-2-one is sourced from PubChem (CID 3024920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).