1-[fluoro(phenyl)methyl]-4-(hydroxymethyl)pyrrolidin-2-one

C12H14FNO2 — CID 139653065

IUPAC1-[fluoro(phenyl)methyl]-4-(hydroxymethyl)pyrrolidin-2-one
SMILESO=C1CC(CO)CN1C(F)c1ccccc1
InChIInChI=1S/C12H14FNO2/c13-12(10-4-2-1-3-5-10)14-7-9(8-15)6-11(14)16/h1-5,9,12,15H,6-8H2
InChIKeyBIGLHKBYTNWWPI-UHFFFAOYSA-N
MW223.25 g/mol
LogP1.50
Rot. Bonds3

About 1-[fluoro(phenyl)methyl]-4-(hydroxymethyl)pyrrolidin-2-one

1-[fluoro(phenyl)methyl]-4-(hydroxymethyl)pyrrolidin-2-one (PubChem CID 139653065) has the molecular formula C12H14FNO2 and a molecular weight of 223.25 g/mol. Its IUPAC name is 1-[fluoro(phenyl)methyl]-4-(hydroxymethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-[fluoro(phenyl)methyl]-4-(hydroxymethyl)pyrrolidin-2-one
PubChem CID139653065
Molecular FormulaC12H14FNO2
Molecular Weight223.25 g/mol
Exact Mass223.10
IUPAC Name1-[fluoro(phenyl)methyl]-4-(hydroxymethyl)pyrrolidin-2-one
SMILESO=C1CC(CO)CN1C(F)c1ccccc1
InChIInChI=1S/C12H14FNO2/c13-12(10-4-2-1-3-5-10)14-7-9(8-15)6-11(14)16/h1-5,9,12,15H,6-8H2
InChIKeyBIGLHKBYTNWWPI-UHFFFAOYSA-N
XLogP1.50
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[fluoro(phenyl)methyl]-4-(hydroxymethyl)pyrrolidin-2-one?
The IUPAC name of 1-[fluoro(phenyl)methyl]-4-(hydroxymethyl)pyrrolidin-2-one (CID 139653065) is 1-[fluoro(phenyl)methyl]-4-(hydroxymethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-[fluoro(phenyl)methyl]-4-(hydroxymethyl)pyrrolidin-2-one?
The canonical SMILES for 1-[fluoro(phenyl)methyl]-4-(hydroxymethyl)pyrrolidin-2-one is O=C1CC(CO)CN1C(F)c1ccccc1.
What is the InChIKey of 1-[fluoro(phenyl)methyl]-4-(hydroxymethyl)pyrrolidin-2-one?
The InChIKey is BIGLHKBYTNWWPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO2/c13-12(10-4-2-1-3-5-10)14-7-9(8-15)6-11(14)16/h1-5,9,12,15H,6-8H2.
What are the key properties of 1-[fluoro(phenyl)methyl]-4-(hydroxymethyl)pyrrolidin-2-one?
1-[fluoro(phenyl)methyl]-4-(hydroxymethyl)pyrrolidin-2-one has a molecular weight of 223.25 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[fluoro(phenyl)methyl]-4-(hydroxymethyl)pyrrolidin-2-one is sourced from PubChem (CID 139653065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).