3-fluoro-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)benzaldehyde

C15H19FN2O — CID 63170115

IUPAC3-fluoro-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)benzaldehyde
SMILESO=Cc1ccc(N2CCC(N3CCCC3)C2)c(F)c1
InChIInChI=1S/C15H19FN2O/c16-14-9-12(11-19)3-4-15(14)18-8-5-13(10-18)17-6-1-2-7-17/h3-4,9,11,13H,1-2,5-8,10H2
InChIKeyYONNEHVJWXDTDJ-UHFFFAOYSA-N
MW262.33 g/mol
LogP2.31
Rot. Bonds3

About 3-fluoro-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)benzaldehyde

3-fluoro-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)benzaldehyde (PubChem CID 63170115) has the molecular formula C15H19FN2O and a molecular weight of 262.33 g/mol. Its IUPAC name is 3-fluoro-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)benzaldehyde.

Molecular Properties

Compound Name3-fluoro-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)benzaldehyde
PubChem CID63170115
Molecular FormulaC15H19FN2O
Molecular Weight262.33 g/mol
Exact Mass262.15
IUPAC Name3-fluoro-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)benzaldehyde
SMILESO=Cc1ccc(N2CCC(N3CCCC3)C2)c(F)c1
InChIInChI=1S/C15H19FN2O/c16-14-9-12(11-19)3-4-15(14)18-8-5-13(10-18)17-6-1-2-7-17/h3-4,9,11,13H,1-2,5-8,10H2
InChIKeyYONNEHVJWXDTDJ-UHFFFAOYSA-N
XLogP2.31
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 52.31
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

1-(2-fluoro-4-methylphenyl)-3-pyrrolidin-1-ylpyrrolidine
CID 78021133
1-[3-fluoro-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)phenyl]ethanone
CID 63170198
4-(azetidin-1-yl)-3-fluorobenzaldehyde
CID 130547544
1-[4-(chloromethyl)-2-fluorophenyl]-3-pyrrolidin-1-ylpyrrolidine
CID 63170129
1-[1-[4-(chloromethyl)-2-fluorophenyl]pyrrolidin-3-yl]piperidine
CID 63170307
5-fluoro-2-(3-piperidin-1-ylpyrrolidin-1-yl)benzoic acid
CID 63170206
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-chlorobenzaldehyde
CID 114844437
4-(3,4-dimethylpiperazin-1-yl)-3-fluorobenzaldehyde
CID 63609216
3-fluoro-4-[4-(1-hydroxyethyl)piperidin-1-yl]benzaldehyde
CID 106836349
5-fluoro-2-(3-piperidin-1-ylpyrrolidin-1-yl)aniline
CID 63168620
3-fluoro-4-(2-methylpiperidin-1-yl)benzaldehyde
CID 43200239
2-chloro-6-(3-pyrrolidin-1-ylpyrrolidin-1-yl)benzaldehyde
CID 63170073

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)benzaldehyde?
The IUPAC name of 3-fluoro-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)benzaldehyde (CID 63170115) is 3-fluoro-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)benzaldehyde.
What is the SMILES notation for 3-fluoro-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)benzaldehyde?
The canonical SMILES for 3-fluoro-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)benzaldehyde is O=Cc1ccc(N2CCC(N3CCCC3)C2)c(F)c1.
What is the InChIKey of 3-fluoro-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)benzaldehyde?
The InChIKey is YONNEHVJWXDTDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2O/c16-14-9-12(11-19)3-4-15(14)18-8-5-13(10-18)17-6-1-2-7-17/h3-4,9,11,13H,1-2,5-8,10H2.
What are the key properties of 3-fluoro-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)benzaldehyde?
3-fluoro-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)benzaldehyde has a molecular weight of 262.33 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)benzaldehyde is sourced from PubChem (CID 63170115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).