3-(4,5-difluoro-2-pyrrolidin-1-ylphenyl)propanal

C13H15F2NO — CID 117117788

IUPAC3-(4,5-difluoro-2-pyrrolidin-1-ylphenyl)propanal
SMILESO=CCCc1cc(F)c(F)cc1N1CCCC1
InChIInChI=1S/C13H15F2NO/c14-11-8-10(4-3-7-17)13(9-12(11)15)16-5-1-2-6-16/h7-9H,1-6H2
InChIKeyMMFDCSFECWQOMU-UHFFFAOYSA-N
MW239.26 g/mol
LogP2.70
Rot. Bonds4

About 3-(4,5-difluoro-2-pyrrolidin-1-ylphenyl)propanal

3-(4,5-difluoro-2-pyrrolidin-1-ylphenyl)propanal (PubChem CID 117117788) has the molecular formula C13H15F2NO and a molecular weight of 239.26 g/mol. Its IUPAC name is 3-(4,5-difluoro-2-pyrrolidin-1-ylphenyl)propanal.

Molecular Properties

Compound Name3-(4,5-difluoro-2-pyrrolidin-1-ylphenyl)propanal
PubChem CID117117788
Molecular FormulaC13H15F2NO
Molecular Weight239.26 g/mol
Exact Mass239.11
IUPAC Name3-(4,5-difluoro-2-pyrrolidin-1-ylphenyl)propanal
SMILESO=CCCc1cc(F)c(F)cc1N1CCCC1
InChIInChI=1S/C13H15F2NO/c14-11-8-10(4-3-7-17)13(9-12(11)15)16-5-1-2-6-16/h7-9H,1-6H2
InChIKeyMMFDCSFECWQOMU-UHFFFAOYSA-N
XLogP2.70
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.26
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(4,5-difluoro-2-pyrrolidin-1-ylphenyl)propanal?
The IUPAC name of 3-(4,5-difluoro-2-pyrrolidin-1-ylphenyl)propanal (CID 117117788) is 3-(4,5-difluoro-2-pyrrolidin-1-ylphenyl)propanal.
What is the SMILES notation for 3-(4,5-difluoro-2-pyrrolidin-1-ylphenyl)propanal?
The canonical SMILES for 3-(4,5-difluoro-2-pyrrolidin-1-ylphenyl)propanal is O=CCCc1cc(F)c(F)cc1N1CCCC1.
What is the InChIKey of 3-(4,5-difluoro-2-pyrrolidin-1-ylphenyl)propanal?
The InChIKey is MMFDCSFECWQOMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO/c14-11-8-10(4-3-7-17)13(9-12(11)15)16-5-1-2-6-16/h7-9H,1-6H2.
What are the key properties of 3-(4,5-difluoro-2-pyrrolidin-1-ylphenyl)propanal?
3-(4,5-difluoro-2-pyrrolidin-1-ylphenyl)propanal has a molecular weight of 239.26 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-difluoro-2-pyrrolidin-1-ylphenyl)propanal is sourced from PubChem (CID 117117788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).