ethyl 4-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoate;2,2,2-trifluoroacetaldehyde

C15H13F6NO5 — CID 139466583

IUPACethyl 4-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoate;2,2,2-trifluoroacetaldehyde
SMILESCCOC(=O)c1ccc(C2=NOC(O)(C(F)(F)F)C2)cc1.O=CC(F)(F)F
InChIInChI=1S/C13H12F3NO4.C2HF3O/c1-2-20-11(18)9-5-3-8(4-6-9)10-7-12(19,21-17-10)13(14,15)16;3-2(4,5)1-6/h3-6,19H,2,7H2,1H3;1H
InChIKeyAWULNEYUGJEVSH-UHFFFAOYSA-N
MW401.26 g/mol
LogP2.99
Rot. Bonds3

About ethyl 4-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoate;2,2,2-trifluoroacetaldehyde

ethyl 4-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoate;2,2,2-trifluoroacetaldehyde (PubChem CID 139466583) has the molecular formula C15H13F6NO5 and a molecular weight of 401.26 g/mol. Its IUPAC name is ethyl 4-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoate;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Nameethyl 4-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoate;2,2,2-trifluoroacetaldehyde
PubChem CID139466583
Molecular FormulaC15H13F6NO5
Molecular Weight401.26 g/mol
Exact Mass401.07
IUPAC Nameethyl 4-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoate;2,2,2-trifluoroacetaldehyde
SMILESCCOC(=O)c1ccc(C2=NOC(O)(C(F)(F)F)C2)cc1.O=CC(F)(F)F
InChIInChI=1S/C13H12F3NO4.C2HF3O/c1-2-20-11(18)9-5-3-8(4-6-9)10-7-12(19,21-17-10)13(14,15)16;3-2(4,5)1-6/h3-6,19H,2,7H2,1H3;1H
InChIKeyAWULNEYUGJEVSH-UHFFFAOYSA-N
XLogP2.99
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.26
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoate;2,2,2-trifluoroacetaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzaldehyde
CID 155412938
(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-(methoxymethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
CID 155744106
ethyl 4-(4-trimethylsilylphenyl)benzoate
CID 162408252
N-[[4-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]benzamide
CID 59652423
1-[[4-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]-3-[(4-methoxyphenyl)methyl]urea
CID 59652493
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
3-[4-(N-hydroxy-C-phenylcarbonimidoyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
CID 155744087
1-[5-[[4-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]thiophen-2-yl]ethanone
CID 175726499
3-[4-(2-methylsulfanylpyrimidin-5-yl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
CID 155414103

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoate;2,2,2-trifluoroacetaldehyde?
The IUPAC name of ethyl 4-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoate;2,2,2-trifluoroacetaldehyde (CID 139466583) is ethyl 4-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoate;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for ethyl 4-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoate;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for ethyl 4-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoate;2,2,2-trifluoroacetaldehyde is CCOC(=O)c1ccc(C2=NOC(O)(C(F)(F)F)C2)cc1.O=CC(F)(F)F.
What is the InChIKey of ethyl 4-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoate;2,2,2-trifluoroacetaldehyde?
The InChIKey is AWULNEYUGJEVSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO4.C2HF3O/c1-2-20-11(18)9-5-3-8(4-6-9)10-7-12(19,21-17-10)13(14,15)16;3-2(4,5)1-6/h3-6,19H,2,7H2,1H3;1H.
What are the key properties of ethyl 4-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoate;2,2,2-trifluoroacetaldehyde?
ethyl 4-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoate;2,2,2-trifluoroacetaldehyde has a molecular weight of 401.26 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoate;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 139466583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).