3-[3,5-difluoro-2-[(2-fluoro-3-pyridinyl)methoxy]phenyl]propanal

C15H12F3NO2 — CID 163321756

IUPAC3-[3,5-difluoro-2-[(2-fluoro-3-pyridinyl)methoxy]phenyl]propanal
SMILESO=CCCc1cc(F)cc(F)c1OCc1cccnc1F
InChIInChI=1S/C15H12F3NO2/c16-12-7-10(4-2-6-20)14(13(17)8-12)21-9-11-3-1-5-19-15(11)18/h1,3,5-8H,2,4,9H2
InChIKeyJDBPMPUNUPHSOJ-UHFFFAOYSA-N
MW295.26 g/mol
LogP3.21
Rot. Bonds6

About 3-[3,5-difluoro-2-[(2-fluoro-3-pyridinyl)methoxy]phenyl]propanal

3-[3,5-difluoro-2-[(2-fluoro-3-pyridinyl)methoxy]phenyl]propanal (PubChem CID 163321756) has the molecular formula C15H12F3NO2 and a molecular weight of 295.26 g/mol. Its IUPAC name is 3-[3,5-difluoro-2-[(2-fluoro-3-pyridinyl)methoxy]phenyl]propanal.

Molecular Properties

Compound Name3-[3,5-difluoro-2-[(2-fluoro-3-pyridinyl)methoxy]phenyl]propanal
PubChem CID163321756
Molecular FormulaC15H12F3NO2
Molecular Weight295.26 g/mol
Exact Mass295.08
IUPAC Name3-[3,5-difluoro-2-[(2-fluoro-3-pyridinyl)methoxy]phenyl]propanal
SMILESO=CCCc1cc(F)cc(F)c1OCc1cccnc1F
InChIInChI=1S/C15H12F3NO2/c16-12-7-10(4-2-6-20)14(13(17)8-12)21-9-11-3-1-5-19-15(11)18/h1,3,5-8H,2,4,9H2
InChIKeyJDBPMPUNUPHSOJ-UHFFFAOYSA-N
XLogP3.21
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.26
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-difluoro-2-[(2-fluoro-3-pyridinyl)methoxy]phenyl]propanal?
The IUPAC name of 3-[3,5-difluoro-2-[(2-fluoro-3-pyridinyl)methoxy]phenyl]propanal (CID 163321756) is 3-[3,5-difluoro-2-[(2-fluoro-3-pyridinyl)methoxy]phenyl]propanal.
What is the SMILES notation for 3-[3,5-difluoro-2-[(2-fluoro-3-pyridinyl)methoxy]phenyl]propanal?
The canonical SMILES for 3-[3,5-difluoro-2-[(2-fluoro-3-pyridinyl)methoxy]phenyl]propanal is O=CCCc1cc(F)cc(F)c1OCc1cccnc1F.
What is the InChIKey of 3-[3,5-difluoro-2-[(2-fluoro-3-pyridinyl)methoxy]phenyl]propanal?
The InChIKey is JDBPMPUNUPHSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NO2/c16-12-7-10(4-2-6-20)14(13(17)8-12)21-9-11-3-1-5-19-15(11)18/h1,3,5-8H,2,4,9H2.
What are the key properties of 3-[3,5-difluoro-2-[(2-fluoro-3-pyridinyl)methoxy]phenyl]propanal?
3-[3,5-difluoro-2-[(2-fluoro-3-pyridinyl)methoxy]phenyl]propanal has a molecular weight of 295.26 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-difluoro-2-[(2-fluoro-3-pyridinyl)methoxy]phenyl]propanal is sourced from PubChem (CID 163321756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).