1-(4-fluoro-3,5-dimethylphenyl)-3-methylpyrrolidin-2-one

C13H16FNO — CID 170055626

IUPAC1-(4-fluoro-3,5-dimethylphenyl)-3-methylpyrrolidin-2-one
SMILESCc1cc(N2CCC(C)C2=O)cc(C)c1F
InChIInChI=1S/C13H16FNO/c1-8-4-5-15(13(8)16)11-6-9(2)12(14)10(3)7-11/h6-8H,4-5H2,1-3H3
InChIKeySIQYHVUIRWTPNN-UHFFFAOYSA-N
MW221.27 g/mol
LogP2.82
Rot. Bonds1

About 1-(4-fluoro-3,5-dimethylphenyl)-3-methylpyrrolidin-2-one

1-(4-fluoro-3,5-dimethylphenyl)-3-methylpyrrolidin-2-one (PubChem CID 170055626) has the molecular formula C13H16FNO and a molecular weight of 221.27 g/mol. Its IUPAC name is 1-(4-fluoro-3,5-dimethylphenyl)-3-methylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(4-fluoro-3,5-dimethylphenyl)-3-methylpyrrolidin-2-one
PubChem CID170055626
Molecular FormulaC13H16FNO
Molecular Weight221.27 g/mol
Exact Mass221.12
IUPAC Name1-(4-fluoro-3,5-dimethylphenyl)-3-methylpyrrolidin-2-one
SMILESCc1cc(N2CCC(C)C2=O)cc(C)c1F
InChIInChI=1S/C13H16FNO/c1-8-4-5-15(13(8)16)11-6-9(2)12(14)10(3)7-11/h6-8H,4-5H2,1-3H3
InChIKeySIQYHVUIRWTPNN-UHFFFAOYSA-N
XLogP2.82
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.27
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-3,5-dimethylphenyl)-3-methylpyrrolidin-2-one?
The IUPAC name of 1-(4-fluoro-3,5-dimethylphenyl)-3-methylpyrrolidin-2-one (CID 170055626) is 1-(4-fluoro-3,5-dimethylphenyl)-3-methylpyrrolidin-2-one.
What is the SMILES notation for 1-(4-fluoro-3,5-dimethylphenyl)-3-methylpyrrolidin-2-one?
The canonical SMILES for 1-(4-fluoro-3,5-dimethylphenyl)-3-methylpyrrolidin-2-one is Cc1cc(N2CCC(C)C2=O)cc(C)c1F.
What is the InChIKey of 1-(4-fluoro-3,5-dimethylphenyl)-3-methylpyrrolidin-2-one?
The InChIKey is SIQYHVUIRWTPNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO/c1-8-4-5-15(13(8)16)11-6-9(2)12(14)10(3)7-11/h6-8H,4-5H2,1-3H3.
What are the key properties of 1-(4-fluoro-3,5-dimethylphenyl)-3-methylpyrrolidin-2-one?
1-(4-fluoro-3,5-dimethylphenyl)-3-methylpyrrolidin-2-one has a molecular weight of 221.27 g/mol, XLogP of 2.82, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-3,5-dimethylphenyl)-3-methylpyrrolidin-2-one is sourced from PubChem (CID 170055626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).