3-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanal

C12H12FNO2 — CID 18753380

IUPAC3-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanal
SMILESO=CCCC1CC(c2ccc(F)cc2)=NO1
InChIInChI=1S/C12H12FNO2/c13-10-5-3-9(4-6-10)12-8-11(16-14-12)2-1-7-15/h3-7,11H,1-2,8H2
InChIKeyLRLGMKUBYBYXHS-UHFFFAOYSA-N
MW221.23 g/mol
LogP2.30
Rot. Bonds4

About 3-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanal

3-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanal (PubChem CID 18753380) has the molecular formula C12H12FNO2 and a molecular weight of 221.23 g/mol. Its IUPAC name is 3-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanal.

Molecular Properties

Compound Name3-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanal
PubChem CID18753380
Molecular FormulaC12H12FNO2
Molecular Weight221.23 g/mol
Exact Mass221.09
IUPAC Name3-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanal
SMILESO=CCCC1CC(c2ccc(F)cc2)=NO1
InChIInChI=1S/C12H12FNO2/c13-10-5-3-9(4-6-10)12-8-11(16-14-12)2-1-7-15/h3-7,11H,1-2,8H2
InChIKeyLRLGMKUBYBYXHS-UHFFFAOYSA-N
XLogP2.30
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanal?
The IUPAC name of 3-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanal (CID 18753380) is 3-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanal.
What is the SMILES notation for 3-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanal?
The canonical SMILES for 3-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanal is O=CCCC1CC(c2ccc(F)cc2)=NO1.
What is the InChIKey of 3-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanal?
The InChIKey is LRLGMKUBYBYXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO2/c13-10-5-3-9(4-6-10)12-8-11(16-14-12)2-1-7-15/h3-7,11H,1-2,8H2.
What are the key properties of 3-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanal?
3-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanal has a molecular weight of 221.23 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanal is sourced from PubChem (CID 18753380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).