3-fluoro-5-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzaldehyde

C14H17FN2O2 — CID 106529148

IUPAC3-fluoro-5-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzaldehyde
SMILESCN(CC(=O)N1CCCC1)c1cc(F)cc(C=O)c1
InChIInChI=1S/C14H17FN2O2/c1-16(9-14(19)17-4-2-3-5-17)13-7-11(10-18)6-12(15)8-13/h6-8,10H,2-5,9H2,1H3
InChIKeyIBKFSIMNAYIOEM-UHFFFAOYSA-N
MW264.30 g/mol
LogP1.70
Rot. Bonds4

About 3-fluoro-5-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzaldehyde

3-fluoro-5-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzaldehyde (PubChem CID 106529148) has the molecular formula C14H17FN2O2 and a molecular weight of 264.30 g/mol. Its IUPAC name is 3-fluoro-5-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzaldehyde.

Molecular Properties

Compound Name3-fluoro-5-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzaldehyde
PubChem CID106529148
Molecular FormulaC14H17FN2O2
Molecular Weight264.30 g/mol
Exact Mass264.13
IUPAC Name3-fluoro-5-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzaldehyde
SMILESCN(CC(=O)N1CCCC1)c1cc(F)cc(C=O)c1
InChIInChI=1S/C14H17FN2O2/c1-16(9-14(19)17-4-2-3-5-17)13-7-11(10-18)6-12(15)8-13/h6-8,10H,2-5,9H2,1H3
InChIKeyIBKFSIMNAYIOEM-UHFFFAOYSA-N
XLogP1.70
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzaldehyde?
The IUPAC name of 3-fluoro-5-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzaldehyde (CID 106529148) is 3-fluoro-5-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzaldehyde.
What is the SMILES notation for 3-fluoro-5-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzaldehyde?
The canonical SMILES for 3-fluoro-5-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzaldehyde is CN(CC(=O)N1CCCC1)c1cc(F)cc(C=O)c1.
What is the InChIKey of 3-fluoro-5-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzaldehyde?
The InChIKey is IBKFSIMNAYIOEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O2/c1-16(9-14(19)17-4-2-3-5-17)13-7-11(10-18)6-12(15)8-13/h6-8,10H,2-5,9H2,1H3.
What are the key properties of 3-fluoro-5-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzaldehyde?
3-fluoro-5-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzaldehyde has a molecular weight of 264.30 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzaldehyde is sourced from PubChem (CID 106529148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).