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

C13H14FNO2 — CID 18753377

IUPAC4-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]butanal
SMILESO=CCCCC1CC(c2ccc(F)cc2)=NO1
InChIInChI=1S/C13H14FNO2/c14-11-6-4-10(5-7-11)13-9-12(17-15-13)3-1-2-8-16/h4-8,12H,1-3,9H2
InChIKeyKTTNTRMHZWRBLI-UHFFFAOYSA-N
MW235.26 g/mol
LogP2.69
Rot. Bonds5

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

4-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]butanal (PubChem CID 18753377) has the molecular formula C13H14FNO2 and a molecular weight of 235.26 g/mol. Its IUPAC name is 4-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]butanal.

Molecular Properties

Compound Name4-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]butanal
PubChem CID18753377
Molecular FormulaC13H14FNO2
Molecular Weight235.26 g/mol
Exact Mass235.10
IUPAC Name4-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]butanal
SMILESO=CCCCC1CC(c2ccc(F)cc2)=NO1
InChIInChI=1S/C13H14FNO2/c14-11-6-4-10(5-7-11)13-9-12(17-15-13)3-1-2-8-16/h4-8,12H,1-3,9H2
InChIKeyKTTNTRMHZWRBLI-UHFFFAOYSA-N
XLogP2.69
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]butanal?
The IUPAC name of 4-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]butanal (CID 18753377) is 4-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]butanal.
What is the SMILES notation for 4-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]butanal?
The canonical SMILES for 4-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]butanal is O=CCCCC1CC(c2ccc(F)cc2)=NO1.
What is the InChIKey of 4-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]butanal?
The InChIKey is KTTNTRMHZWRBLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO2/c14-11-6-4-10(5-7-11)13-9-12(17-15-13)3-1-2-8-16/h4-8,12H,1-3,9H2.
What are the key properties of 4-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]butanal?
4-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]butanal has a molecular weight of 235.26 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]butanal is sourced from PubChem (CID 18753377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).