ethyl 5-(trifluoromethyl)-1,2-oxazole-3-carboxylate

C7H6F3NO3 — CID 66678485

IUPACethyl 5-(trifluoromethyl)-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1cc(C(F)(F)F)on1
InChIInChI=1S/C7H6F3NO3/c1-2-13-6(12)4-3-5(14-11-4)7(8,9)10/h3H,2H2,1H3
InChIKeyBTSIAEREMKEHPF-UHFFFAOYSA-N
MW209.12 g/mol
LogP1.87
Rot. Bonds2

About ethyl 5-(trifluoromethyl)-1,2-oxazole-3-carboxylate

ethyl 5-(trifluoromethyl)-1,2-oxazole-3-carboxylate (PubChem CID 66678485) has the molecular formula C7H6F3NO3 and a molecular weight of 209.12 g/mol. Its IUPAC name is ethyl 5-(trifluoromethyl)-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(trifluoromethyl)-1,2-oxazole-3-carboxylate
PubChem CID66678485
Molecular FormulaC7H6F3NO3
Molecular Weight209.12 g/mol
Exact Mass209.03
IUPAC Nameethyl 5-(trifluoromethyl)-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1cc(C(F)(F)F)on1
InChIInChI=1S/C7H6F3NO3/c1-2-13-6(12)4-3-5(14-11-4)7(8,9)10/h3H,2H2,1H3
InChIKeyBTSIAEREMKEHPF-UHFFFAOYSA-N
XLogP1.87
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.12
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-Methyl-5-isoxazolecarboxylic acid
CID 76947
Methyl 5-methylisoxazole-3-carboxylate
CID 88245
Methyl 4-iodo-5-methyl-1,2-oxazole-3-carboxylate
CID 44523001
5-Acetyl-isoxazole-3-carboxylic acid ethyl ester
CID 2736353
Methyl 5-(hydroxymethyl)-1,2-oxazole-3-carboxylate
CID 10034860
Ethyl 5-methylisoxazole-3-carboxylate
CID 76677
Ethyl 5-(hydroxymethyl)isoxazole-3-carboxylate
CID 8027233
Methyl 5-formyl-1,2-oxazole-3-carboxylate
CID 24976859
5-(Difluoromethyl)-1,2-oxazole-3-carboxylic acid
CID 84651491
Ethyl 5-chloromethylisoxazole-3-carboxylate
CID 14674306
5-(Fluoromethyl)-1,2-oxazole-3-carboxylic acid
CID 10374574
Ethyl 5-(bromomethyl)-1,2-oxazole-3-carboxylate
CID 13124955

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(trifluoromethyl)-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl 5-(trifluoromethyl)-1,2-oxazole-3-carboxylate (CID 66678485) is ethyl 5-(trifluoromethyl)-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(trifluoromethyl)-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl 5-(trifluoromethyl)-1,2-oxazole-3-carboxylate is CCOC(=O)c1cc(C(F)(F)F)on1.
What is the InChIKey of ethyl 5-(trifluoromethyl)-1,2-oxazole-3-carboxylate?
The InChIKey is BTSIAEREMKEHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3NO3/c1-2-13-6(12)4-3-5(14-11-4)7(8,9)10/h3H,2H2,1H3.
What are the key properties of ethyl 5-(trifluoromethyl)-1,2-oxazole-3-carboxylate?
ethyl 5-(trifluoromethyl)-1,2-oxazole-3-carboxylate has a molecular weight of 209.12 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(trifluoromethyl)-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 66678485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).