4-[[2-(aminomethyl)-5-fluorophenyl]methyl]morpholine-3,5-dione

C12H13FN2O3 — CID 64765198

IUPAC4-[[2-(aminomethyl)-5-fluorophenyl]methyl]morpholine-3,5-dione
SMILESNCc1ccc(F)cc1CN1C(=O)COCC1=O
InChIInChI=1S/C12H13FN2O3/c13-10-2-1-8(4-14)9(3-10)5-15-11(16)6-18-7-12(15)17/h1-3H,4-7,14H2
InChIKeyVWUIKTVWGBKISB-UHFFFAOYSA-N
MW252.24 g/mol
LogP0.17
Rot. Bonds3

About 4-[[2-(aminomethyl)-5-fluorophenyl]methyl]morpholine-3,5-dione

4-[[2-(aminomethyl)-5-fluorophenyl]methyl]morpholine-3,5-dione (PubChem CID 64765198) has the molecular formula C12H13FN2O3 and a molecular weight of 252.24 g/mol. Its IUPAC name is 4-[[2-(aminomethyl)-5-fluorophenyl]methyl]morpholine-3,5-dione.

Molecular Properties

Compound Name4-[[2-(aminomethyl)-5-fluorophenyl]methyl]morpholine-3,5-dione
PubChem CID64765198
Molecular FormulaC12H13FN2O3
Molecular Weight252.24 g/mol
Exact Mass252.09
IUPAC Name4-[[2-(aminomethyl)-5-fluorophenyl]methyl]morpholine-3,5-dione
SMILESNCc1ccc(F)cc1CN1C(=O)COCC1=O
InChIInChI=1S/C12H13FN2O3/c13-10-2-1-8(4-14)9(3-10)5-15-11(16)6-18-7-12(15)17/h1-3H,4-7,14H2
InChIKeyVWUIKTVWGBKISB-UHFFFAOYSA-N
XLogP0.17
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.24
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(aminomethyl)-5-fluorophenyl]methyl]morpholine-3,5-dione?
The IUPAC name of 4-[[2-(aminomethyl)-5-fluorophenyl]methyl]morpholine-3,5-dione (CID 64765198) is 4-[[2-(aminomethyl)-5-fluorophenyl]methyl]morpholine-3,5-dione.
What is the SMILES notation for 4-[[2-(aminomethyl)-5-fluorophenyl]methyl]morpholine-3,5-dione?
The canonical SMILES for 4-[[2-(aminomethyl)-5-fluorophenyl]methyl]morpholine-3,5-dione is NCc1ccc(F)cc1CN1C(=O)COCC1=O.
What is the InChIKey of 4-[[2-(aminomethyl)-5-fluorophenyl]methyl]morpholine-3,5-dione?
The InChIKey is VWUIKTVWGBKISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O3/c13-10-2-1-8(4-14)9(3-10)5-15-11(16)6-18-7-12(15)17/h1-3H,4-7,14H2.
What are the key properties of 4-[[2-(aminomethyl)-5-fluorophenyl]methyl]morpholine-3,5-dione?
4-[[2-(aminomethyl)-5-fluorophenyl]methyl]morpholine-3,5-dione has a molecular weight of 252.24 g/mol, XLogP of 0.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(aminomethyl)-5-fluorophenyl]methyl]morpholine-3,5-dione is sourced from PubChem (CID 64765198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).