4-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzaldehyde

C11H8F3NO3 — CID 155412938

IUPAC4-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzaldehyde
SMILESO=Cc1ccc(C2=NOC(O)(C(F)(F)F)C2)cc1
InChIInChI=1S/C11H8F3NO3/c12-11(13,14)10(17)5-9(15-18-10)8-3-1-7(6-16)2-4-8/h1-4,6,17H,5H2
InChIKeyLRMGXIUYWGQVMV-UHFFFAOYSA-N
MW259.18 g/mol
LogP1.87
Rot. Bonds2

About 4-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzaldehyde

4-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzaldehyde (PubChem CID 155412938) has the molecular formula C11H8F3NO3 and a molecular weight of 259.18 g/mol. Its IUPAC name is 4-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzaldehyde.

Molecular Properties

Compound Name4-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzaldehyde
PubChem CID155412938
Molecular FormulaC11H8F3NO3
Molecular Weight259.18 g/mol
Exact Mass259.05
IUPAC Name4-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzaldehyde
SMILESO=Cc1ccc(C2=NOC(O)(C(F)(F)F)C2)cc1
InChIInChI=1S/C11H8F3NO3/c12-11(13,14)10(17)5-9(15-18-10)8-3-1-7(6-16)2-4-8/h1-4,6,17H,5H2
InChIKeyLRMGXIUYWGQVMV-UHFFFAOYSA-N
XLogP1.87
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.18
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(hydroxyiminomethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
CID 155744100
3-(4-pyrimidin-5-ylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
CID 142608931
5-[[4-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]thiophene-2-carbaldehyde
CID 155413109
(5S)-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
CID 1364720
3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
CID 2881249
3-(4-thiophen-3-ylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
CID 155413892
3-(4-phenylsulfanylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
CID 155413344
3-[4-[[(4-methylphenyl)methylamino]methyl]phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
CID 59652618
ethyl 4-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoate;2,2,2-trifluoroacetaldehyde
CID 139466583
3-[4-(methoxymethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
CID 155744106
3-(6-chloro-3-pyridinyl)-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
CID 155744115
(5R)-3-naphthalen-2-yl-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
CID 690721

Frequently Asked Questions

What is the IUPAC name of 4-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzaldehyde?
The IUPAC name of 4-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzaldehyde (CID 155412938) is 4-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzaldehyde.
What is the SMILES notation for 4-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzaldehyde?
The canonical SMILES for 4-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzaldehyde is O=Cc1ccc(C2=NOC(O)(C(F)(F)F)C2)cc1.
What is the InChIKey of 4-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzaldehyde?
The InChIKey is LRMGXIUYWGQVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NO3/c12-11(13,14)10(17)5-9(15-18-10)8-3-1-7(6-16)2-4-8/h1-4,6,17H,5H2.
What are the key properties of 4-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzaldehyde?
4-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzaldehyde has a molecular weight of 259.18 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzaldehyde is sourced from PubChem (CID 155412938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).