3-[2-(azocan-1-yl)-5-fluorophenyl]propanal

C16H22FNO — CID 73332873

IUPAC3-[2-(azocan-1-yl)-5-fluorophenyl]propanal
SMILESO=CCCc1cc(F)ccc1N1CCCCCCC1
InChIInChI=1S/C16H22FNO/c17-15-8-9-16(14(13-15)7-6-12-19)18-10-4-2-1-3-5-11-18/h8-9,12-13H,1-7,10-11H2
InChIKeyPAXXIUUDDAYAGP-UHFFFAOYSA-N
MW263.36 g/mol
LogP3.73
Rot. Bonds4

About 3-[2-(azocan-1-yl)-5-fluorophenyl]propanal

3-[2-(azocan-1-yl)-5-fluorophenyl]propanal (PubChem CID 73332873) has the molecular formula C16H22FNO and a molecular weight of 263.36 g/mol. Its IUPAC name is 3-[2-(azocan-1-yl)-5-fluorophenyl]propanal.

Molecular Properties

Compound Name3-[2-(azocan-1-yl)-5-fluorophenyl]propanal
PubChem CID73332873
Molecular FormulaC16H22FNO
Molecular Weight263.36 g/mol
Exact Mass263.17
IUPAC Name3-[2-(azocan-1-yl)-5-fluorophenyl]propanal
SMILESO=CCCc1cc(F)ccc1N1CCCCCCC1
InChIInChI=1S/C16H22FNO/c17-15-8-9-16(14(13-15)7-6-12-19)18-10-4-2-1-3-5-11-18/h8-9,12-13H,1-7,10-11H2
InChIKeyPAXXIUUDDAYAGP-UHFFFAOYSA-N
XLogP3.73
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 53.73
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-[2-(azocan-1-yl)-5-fluorophenyl]propanal?
The IUPAC name of 3-[2-(azocan-1-yl)-5-fluorophenyl]propanal (CID 73332873) is 3-[2-(azocan-1-yl)-5-fluorophenyl]propanal.
What is the SMILES notation for 3-[2-(azocan-1-yl)-5-fluorophenyl]propanal?
The canonical SMILES for 3-[2-(azocan-1-yl)-5-fluorophenyl]propanal is O=CCCc1cc(F)ccc1N1CCCCCCC1.
What is the InChIKey of 3-[2-(azocan-1-yl)-5-fluorophenyl]propanal?
The InChIKey is PAXXIUUDDAYAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO/c17-15-8-9-16(14(13-15)7-6-12-19)18-10-4-2-1-3-5-11-18/h8-9,12-13H,1-7,10-11H2.
What are the key properties of 3-[2-(azocan-1-yl)-5-fluorophenyl]propanal?
3-[2-(azocan-1-yl)-5-fluorophenyl]propanal has a molecular weight of 263.36 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(azocan-1-yl)-5-fluorophenyl]propanal is sourced from PubChem (CID 73332873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).