3-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]butanal

C15H21FN2O — CID 117415586

IUPAC3-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]butanal
SMILESCC(CC=O)c1ccc(N2CCN(C)CC2)c(F)c1
InChIInChI=1S/C15H21FN2O/c1-12(5-10-19)13-3-4-15(14(16)11-13)18-8-6-17(2)7-9-18/h3-4,10-12H,5-9H2,1-2H3
InChIKeyFJWCZOFCYLILIY-UHFFFAOYSA-N
MW264.34 g/mol
LogP2.27
Rot. Bonds4

About 3-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]butanal

3-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]butanal (PubChem CID 117415586) has the molecular formula C15H21FN2O and a molecular weight of 264.34 g/mol. Its IUPAC name is 3-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]butanal.

Molecular Properties

Compound Name3-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]butanal
PubChem CID117415586
Molecular FormulaC15H21FN2O
Molecular Weight264.34 g/mol
Exact Mass264.16
IUPAC Name3-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]butanal
SMILESCC(CC=O)c1ccc(N2CCN(C)CC2)c(F)c1
InChIInChI=1S/C15H21FN2O/c1-12(5-10-19)13-3-4-15(14(16)11-13)18-8-6-17(2)7-9-18/h3-4,10-12H,5-9H2,1-2H3
InChIKeyFJWCZOFCYLILIY-UHFFFAOYSA-N
XLogP2.27
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.34
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-Methylpiperazin-1-yl)benzaldehyde
CID 736533
1-[4-(4-Fluorophenyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 710849
N-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl]-N-(4-methylphenyl)propanamide
CID 156782560
1-[4-(2-Fluorophenyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 1122029
1-[4-(4-Ethylpiperazin-1-yl)-3-fluorophenyl]ethan-1-one
CID 2198408
(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-(piperidin-1-yl)phenyl]butan-2-aminium; 2,2,2-trifluoroacetate
CID 91895810
3-Phenyl-1-(4-phenylpiperazin-1-yl)butan-1-one
CID 2915389
1-(2-Fluorophenyl)-4-(3-phenylbutanoyl)piperazine
CID 2915755
1-[3-(2-Fluorophenyl)propanoyl]-4-phenylpiperazine
CID 2993486
5-Phenyl-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pentan-1-one
CID 71523427
3-Fluoro-4-(4-methylpiperazin-1-yl)benzaldehyde
CID 28603585
1-[4-(4-Fluorophenyl)piperazinyl]-3-phenylbutan-1-one
CID 2913943

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]butanal?
The IUPAC name of 3-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]butanal (CID 117415586) is 3-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]butanal.
What is the SMILES notation for 3-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]butanal?
The canonical SMILES for 3-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]butanal is CC(CC=O)c1ccc(N2CCN(C)CC2)c(F)c1.
What is the InChIKey of 3-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]butanal?
The InChIKey is FJWCZOFCYLILIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O/c1-12(5-10-19)13-3-4-15(14(16)11-13)18-8-6-17(2)7-9-18/h3-4,10-12H,5-9H2,1-2H3.
What are the key properties of 3-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]butanal?
3-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]butanal has a molecular weight of 264.34 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]butanal is sourced from PubChem (CID 117415586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).