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

C13H16FNO — CID 3024926

IUPAC5-[(2-fluorophenyl)methyl]-3,3-dimethylpyrrolidin-2-one
SMILESCC1(C)CC(Cc2ccccc2F)NC1=O
InChIInChI=1S/C13H16FNO/c1-13(2)8-10(15-12(13)16)7-9-5-3-4-6-11(9)14/h3-6,10H,7-8H2,1-2H3,(H,15,16)
InChIKeyJPHKQXPGBKEAQQ-UHFFFAOYSA-N
MW221.27 g/mol
LogP2.28
Rot. Bonds2

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

5-[(2-fluorophenyl)methyl]-3,3-dimethylpyrrolidin-2-one (PubChem CID 3024926) has the molecular formula C13H16FNO and a molecular weight of 221.27 g/mol. Its IUPAC name is 5-[(2-fluorophenyl)methyl]-3,3-dimethylpyrrolidin-2-one.

Molecular Properties

Compound Name5-[(2-fluorophenyl)methyl]-3,3-dimethylpyrrolidin-2-one
PubChem CID3024926
Molecular FormulaC13H16FNO
Molecular Weight221.27 g/mol
Exact Mass221.12
IUPAC Name5-[(2-fluorophenyl)methyl]-3,3-dimethylpyrrolidin-2-one
SMILESCC1(C)CC(Cc2ccccc2F)NC1=O
InChIInChI=1S/C13H16FNO/c1-13(2)8-10(15-12(13)16)7-9-5-3-4-6-11(9)14/h3-6,10H,7-8H2,1-2H3,(H,15,16)
InChIKeyJPHKQXPGBKEAQQ-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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-fluorophenyl)methyl]-3,3-dimethylpyrrolidin-2-one?
The IUPAC name of 5-[(2-fluorophenyl)methyl]-3,3-dimethylpyrrolidin-2-one (CID 3024926) is 5-[(2-fluorophenyl)methyl]-3,3-dimethylpyrrolidin-2-one.
What is the SMILES notation for 5-[(2-fluorophenyl)methyl]-3,3-dimethylpyrrolidin-2-one?
The canonical SMILES for 5-[(2-fluorophenyl)methyl]-3,3-dimethylpyrrolidin-2-one is CC1(C)CC(Cc2ccccc2F)NC1=O.
What is the InChIKey of 5-[(2-fluorophenyl)methyl]-3,3-dimethylpyrrolidin-2-one?
The InChIKey is JPHKQXPGBKEAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO/c1-13(2)8-10(15-12(13)16)7-9-5-3-4-6-11(9)14/h3-6,10H,7-8H2,1-2H3,(H,15,16).
What are the key properties of 5-[(2-fluorophenyl)methyl]-3,3-dimethylpyrrolidin-2-one?
5-[(2-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-[(2-fluorophenyl)methyl]-3,3-dimethylpyrrolidin-2-one is sourced from PubChem (CID 3024926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).