ethyl 2-acetyl-4-(difluoromethyl)-1,3-oxazole-5-carboxylate

C9H9F2NO4 — CID 169163089

IUPACethyl 2-acetyl-4-(difluoromethyl)-1,3-oxazole-5-carboxylate
SMILESCCOC(=O)c1oc(C(C)=O)nc1C(F)F
InChIInChI=1S/C9H9F2NO4/c1-3-15-9(14)6-5(7(10)11)12-8(16-6)4(2)13/h7H,3H2,1-2H3
InChIKeyOBXMJMHJIDCDMA-UHFFFAOYSA-N
MW233.17 g/mol
LogP1.99
Rot. Bonds4

About ethyl 2-acetyl-4-(difluoromethyl)-1,3-oxazole-5-carboxylate

ethyl 2-acetyl-4-(difluoromethyl)-1,3-oxazole-5-carboxylate (PubChem CID 169163089) has the molecular formula C9H9F2NO4 and a molecular weight of 233.17 g/mol. Its IUPAC name is ethyl 2-acetyl-4-(difluoromethyl)-1,3-oxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-acetyl-4-(difluoromethyl)-1,3-oxazole-5-carboxylate
PubChem CID169163089
Molecular FormulaC9H9F2NO4
Molecular Weight233.17 g/mol
Exact Mass233.05
IUPAC Nameethyl 2-acetyl-4-(difluoromethyl)-1,3-oxazole-5-carboxylate
SMILESCCOC(=O)c1oc(C(C)=O)nc1C(F)F
InChIInChI=1S/C9H9F2NO4/c1-3-15-9(14)6-5(7(10)11)12-8(16-6)4(2)13/h7H,3H2,1-2H3
InChIKeyOBXMJMHJIDCDMA-UHFFFAOYSA-N
XLogP1.99
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.17
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-acetyl-4-(difluoromethyl)-1,3-oxazole-5-carboxylate 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

ethyl 4-(difluoromethyl)-2-propan-2-yl-1,3-oxazole-5-carboxylate
CID 103199077
ethyl 4-(difluoromethyl)-2-(3-methoxypropyl)-1,3-oxazole-5-carboxylate
CID 103199167
ethyl 4-(difluoromethyl)-2-(1,5-dimethylpyrazol-4-yl)-1,3-oxazole-5-carboxylate
CID 103199203
ethyl 2-(3-bromo-5-fluorophenyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylate
CID 103199161
ethyl 4-(difluoromethyl)-2-(2-methyloxolan-3-yl)-1,3-oxazole-5-carboxylate
CID 103199126
ethyl 2-(2,3-dichlorophenyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylate
CID 103199087
ethyl 2-(3-bromo-2-methylphenyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylate
CID 103199140
ethyl 2-(4-bromo-3-methylphenyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylate
CID 103199129
ethyl 2-(2-bromo-4-chlorophenyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylate
CID 107995262
ethyl 2-tert-butyl-4-propan-2-yl-1,3-oxazole-5-carboxylate
CID 114371351
ethyl 6-(difluoromethyl)-5-hydroxypyridine-2-carboxylate
CID 133093182
ethyl 2-(2,6-difluorophenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylate
CID 114371360

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetyl-4-(difluoromethyl)-1,3-oxazole-5-carboxylate?
The IUPAC name of ethyl 2-acetyl-4-(difluoromethyl)-1,3-oxazole-5-carboxylate (CID 169163089) is ethyl 2-acetyl-4-(difluoromethyl)-1,3-oxazole-5-carboxylate.
What is the SMILES notation for ethyl 2-acetyl-4-(difluoromethyl)-1,3-oxazole-5-carboxylate?
The canonical SMILES for ethyl 2-acetyl-4-(difluoromethyl)-1,3-oxazole-5-carboxylate is CCOC(=O)c1oc(C(C)=O)nc1C(F)F.
What is the InChIKey of ethyl 2-acetyl-4-(difluoromethyl)-1,3-oxazole-5-carboxylate?
The InChIKey is OBXMJMHJIDCDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F2NO4/c1-3-15-9(14)6-5(7(10)11)12-8(16-6)4(2)13/h7H,3H2,1-2H3.
What are the key properties of ethyl 2-acetyl-4-(difluoromethyl)-1,3-oxazole-5-carboxylate?
ethyl 2-acetyl-4-(difluoromethyl)-1,3-oxazole-5-carboxylate has a molecular weight of 233.17 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyl-4-(difluoromethyl)-1,3-oxazole-5-carboxylate is sourced from PubChem (CID 169163089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).