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

C12H12FNO2 — CID 90798483

IUPAC3-[3-(4-fluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]propanal
SMILESO=CCCC1C=C(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/h3-8,11,14H,1-2H2
InChIKeyNDCBRVBIXJHJBS-UHFFFAOYSA-N
MW221.23 g/mol
LogP2.05
Rot. Bonds4

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

3-[3-(4-fluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]propanal (PubChem CID 90798483) has the molecular formula C12H12FNO2 and a molecular weight of 221.23 g/mol. Its IUPAC name is 3-[3-(4-fluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]propanal.

Molecular Properties

Compound Name3-[3-(4-fluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]propanal
PubChem CID90798483
Molecular FormulaC12H12FNO2
Molecular Weight221.23 g/mol
Exact Mass221.09
IUPAC Name3-[3-(4-fluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]propanal
SMILESO=CCCC1C=C(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/h3-8,11,14H,1-2H2
InChIKeyNDCBRVBIXJHJBS-UHFFFAOYSA-N
XLogP2.05
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-fluorophenyl)-5-(methoxymethylidene)-2H-1,2-oxazole
CID 91239341
4-[3-(4-Fluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]butanal
CID 91437897
3-(4-Fluorophenyl)-5-methyl-2,5-dihydro-1,2-oxazole
CID 91587883
2-[3-(2,4-Difluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetic acid
CID 123505263
(Z)-4-(2-fluorophenyl)-4-nitrosobut-3-enal
CID 153356072
(3E,5Z)-6-amino-3-fluoro-6-(2-fluorophenyl)hexa-3,5-dienal
CID 143951696
5-Ethenyl-3-phenyl-2,5-dihydro-1,2-oxazole
CID 57123992
3-(3-Phenyl-2,5-dihydro-1,2-oxazol-5-yl)propanal
CID 91344002
5-Methyl-3-phenyl-2,5-dihydro-1,2-oxazole
CID 91349507
4-(3-Phenyl-2,5-dihydro-1,2-oxazol-5-yl)butanal
CID 91507829
(5S)-5-methyl-3-phenyl-2,5-dihydro-1,2-oxazole-4-carbaldehyde
CID 101057450

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-fluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]propanal?
The IUPAC name of 3-[3-(4-fluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]propanal (CID 90798483) is 3-[3-(4-fluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]propanal.
What is the SMILES notation for 3-[3-(4-fluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]propanal?
The canonical SMILES for 3-[3-(4-fluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]propanal is O=CCCC1C=C(c2ccc(F)cc2)NO1.
What is the InChIKey of 3-[3-(4-fluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]propanal?
The InChIKey is NDCBRVBIXJHJBS-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/h3-8,11,14H,1-2H2.
What are the key properties of 3-[3-(4-fluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]propanal?
3-[3-(4-fluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]propanal has a molecular weight of 221.23 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-fluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]propanal is sourced from PubChem (CID 90798483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).