3-fluoro-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzaldehyde

C14H17FN2O3 — CID 107689650

IUPAC3-fluoro-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzaldehyde
SMILESCN1CCN(C(=O)COc2ccc(C=O)cc2F)CC1
InChIInChI=1S/C14H17FN2O3/c1-16-4-6-17(7-5-16)14(19)10-20-13-3-2-11(9-18)8-12(13)15/h2-3,8-9H,4-7,10H2,1H3
InChIKeyHWZIZSULOLJMAQ-UHFFFAOYSA-N
MW280.30 g/mol
LogP0.79
Rot. Bonds4

About 3-fluoro-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzaldehyde

3-fluoro-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzaldehyde (PubChem CID 107689650) has the molecular formula C14H17FN2O3 and a molecular weight of 280.30 g/mol. Its IUPAC name is 3-fluoro-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzaldehyde.

Molecular Properties

Compound Name3-fluoro-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzaldehyde
PubChem CID107689650
Molecular FormulaC14H17FN2O3
Molecular Weight280.30 g/mol
Exact Mass280.12
IUPAC Name3-fluoro-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzaldehyde
SMILESCN1CCN(C(=O)COc2ccc(C=O)cc2F)CC1
InChIInChI=1S/C14H17FN2O3/c1-16-4-6-17(7-5-16)14(19)10-20-13-3-2-11(9-18)8-12(13)15/h2-3,8-9H,4-7,10H2,1H3
InChIKeyHWZIZSULOLJMAQ-UHFFFAOYSA-N
XLogP0.79
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-fluoro-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-fluoro-4-(2-oxo-2-piperidin-1-ylethoxy)benzaldehyde
CID 103850091
3-fluoro-4-[2-oxo-2-(4-oxopiperidin-1-yl)ethoxy]benzaldehyde
CID 107691958
3-fluoro-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoic acid
CID 107689861
2-(2-fluoro-4-formylphenoxy)-N,N-dimethylacetamide
CID 103850142
3-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoic acid
CID 107673791
2-(2,4-difluorophenoxy)-1-(4-phenylpiperazin-1-yl)ethanone
CID 17193919
1-(azetidin-1-yl)-2-(4-bromo-2-fluorophenoxy)ethanone
CID 78799892
3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)benzaldehyde
CID 4288065
4-chloro-2-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoic acid
CID 60676619
2-(4-chloro-2-pyrrolidin-1-ylsulfonylphenoxy)-1-(4-methylpiperazin-1-yl)ethanone
CID 92647753
2-(2,4-difluorophenoxy)-1-morpholin-4-ylethanone
CID 17190869
2-(4-amino-2-fluorophenoxy)-1-(azepan-1-yl)ethanone
CID 43259286

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzaldehyde?
The IUPAC name of 3-fluoro-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzaldehyde (CID 107689650) is 3-fluoro-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzaldehyde.
What is the SMILES notation for 3-fluoro-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzaldehyde?
The canonical SMILES for 3-fluoro-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzaldehyde is CN1CCN(C(=O)COc2ccc(C=O)cc2F)CC1.
What is the InChIKey of 3-fluoro-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzaldehyde?
The InChIKey is HWZIZSULOLJMAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O3/c1-16-4-6-17(7-5-16)14(19)10-20-13-3-2-11(9-18)8-12(13)15/h2-3,8-9H,4-7,10H2,1H3.
What are the key properties of 3-fluoro-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzaldehyde?
3-fluoro-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzaldehyde has a molecular weight of 280.30 g/mol, XLogP of 0.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzaldehyde is sourced from PubChem (CID 107689650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).