1-(3-fluoro-4-methylphenyl)-3-methylpyrrolidin-2-one

C12H14FNO — CID 118221110

IUPAC1-(3-fluoro-4-methylphenyl)-3-methylpyrrolidin-2-one
SMILESCc1ccc(N2CCC(C)C2=O)cc1F
InChIInChI=1S/C12H14FNO/c1-8-3-4-10(7-11(8)13)14-6-5-9(2)12(14)15/h3-4,7,9H,5-6H2,1-2H3
InChIKeyDABRAUCJPWLLHS-UHFFFAOYSA-N
MW207.25 g/mol
LogP2.51
Rot. Bonds1

About 1-(3-fluoro-4-methylphenyl)-3-methylpyrrolidin-2-one

1-(3-fluoro-4-methylphenyl)-3-methylpyrrolidin-2-one (PubChem CID 118221110) has the molecular formula C12H14FNO and a molecular weight of 207.25 g/mol. Its IUPAC name is 1-(3-fluoro-4-methylphenyl)-3-methylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(3-fluoro-4-methylphenyl)-3-methylpyrrolidin-2-one
PubChem CID118221110
Molecular FormulaC12H14FNO
Molecular Weight207.25 g/mol
Exact Mass207.11
IUPAC Name1-(3-fluoro-4-methylphenyl)-3-methylpyrrolidin-2-one
SMILESCc1ccc(N2CCC(C)C2=O)cc1F
InChIInChI=1S/C12H14FNO/c1-8-3-4-10(7-11(8)13)14-6-5-9(2)12(14)15/h3-4,7,9H,5-6H2,1-2H3
InChIKeyDABRAUCJPWLLHS-UHFFFAOYSA-N
XLogP2.51
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methylphenyl)-3-methylpyrrolidin-2-one?
The IUPAC name of 1-(3-fluoro-4-methylphenyl)-3-methylpyrrolidin-2-one (CID 118221110) is 1-(3-fluoro-4-methylphenyl)-3-methylpyrrolidin-2-one.
What is the SMILES notation for 1-(3-fluoro-4-methylphenyl)-3-methylpyrrolidin-2-one?
The canonical SMILES for 1-(3-fluoro-4-methylphenyl)-3-methylpyrrolidin-2-one is Cc1ccc(N2CCC(C)C2=O)cc1F.
What is the InChIKey of 1-(3-fluoro-4-methylphenyl)-3-methylpyrrolidin-2-one?
The InChIKey is DABRAUCJPWLLHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO/c1-8-3-4-10(7-11(8)13)14-6-5-9(2)12(14)15/h3-4,7,9H,5-6H2,1-2H3.
What are the key properties of 1-(3-fluoro-4-methylphenyl)-3-methylpyrrolidin-2-one?
1-(3-fluoro-4-methylphenyl)-3-methylpyrrolidin-2-one has a molecular weight of 207.25 g/mol, XLogP of 2.51, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-methylphenyl)-3-methylpyrrolidin-2-one is sourced from PubChem (CID 118221110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).