trifluoromethyl 1,2-oxazole-3-carboxylate

C5H2F3NO3 — CID 154461208

IUPACtrifluoromethyl 1,2-oxazole-3-carboxylate
SMILESO=C(OC(F)(F)F)c1ccon1
InChIInChI=1S/C5H2F3NO3/c6-5(7,8)12-4(10)3-1-2-11-9-3/h1-2H
InChIKeyWWYMYBVSRFHWFU-UHFFFAOYSA-N
MW181.07 g/mol
LogP1.35
Rot. Bonds1

About trifluoromethyl 1,2-oxazole-3-carboxylate

trifluoromethyl 1,2-oxazole-3-carboxylate (PubChem CID 154461208) has the molecular formula C5H2F3NO3 and a molecular weight of 181.07 g/mol. Its IUPAC name is trifluoromethyl 1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nametrifluoromethyl 1,2-oxazole-3-carboxylate
PubChem CID154461208
Molecular FormulaC5H2F3NO3
Molecular Weight181.07 g/mol
Exact Mass181.00
IUPAC Nametrifluoromethyl 1,2-oxazole-3-carboxylate
SMILESO=C(OC(F)(F)F)c1ccon1
InChIInChI=1S/C5H2F3NO3/c6-5(7,8)12-4(10)3-1-2-11-9-3/h1-2H
InChIKeyWWYMYBVSRFHWFU-UHFFFAOYSA-N
XLogP1.35
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.07
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-Isoxazolecarboxylic acid
CID 11286453
Methyl 1,2-oxazole-3-carboxylate
CID 20434963
Ethyl 1,2-oxazole-3-carboxylate
CID 10034712
Ethyl 5-(tributylstannyl)-1,2-oxazole-3-carboxylate
CID 2763256
Ethyl 5-iodo-1,2-oxazole-3-carboxylate
CID 10333172
Methyl 5-(tributylstannyl)-1,2-oxazole-3-carboxylate
CID 132327662
Methyl 5-iodo-1,2-oxazole-3-carboxylate
CID 132343778
Ethyl 4-(trifluoromethyl)isoxazole-3-carboxylate
CID 68719872
1,2-Oxazole-3-carbonyl fluoride
CID 141275558
1,2-Oxazole-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 162333064
Cyclopropyl 2,2,2-trifluoroacetate;1,2-oxazole-3-carboxylic acid
CID 174573657
1,2-Oxazole-3-carboxylic acid;1-(trifluoromethyl)cyclopropane-1-carboxylic acid
CID 174573659

Frequently Asked Questions

What is the IUPAC name of trifluoromethyl 1,2-oxazole-3-carboxylate?
The IUPAC name of trifluoromethyl 1,2-oxazole-3-carboxylate (CID 154461208) is trifluoromethyl 1,2-oxazole-3-carboxylate.
What is the SMILES notation for trifluoromethyl 1,2-oxazole-3-carboxylate?
The canonical SMILES for trifluoromethyl 1,2-oxazole-3-carboxylate is O=C(OC(F)(F)F)c1ccon1.
What is the InChIKey of trifluoromethyl 1,2-oxazole-3-carboxylate?
The InChIKey is WWYMYBVSRFHWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2F3NO3/c6-5(7,8)12-4(10)3-1-2-11-9-3/h1-2H.
What are the key properties of trifluoromethyl 1,2-oxazole-3-carboxylate?
trifluoromethyl 1,2-oxazole-3-carboxylate has a molecular weight of 181.07 g/mol, XLogP of 1.35, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethyl 1,2-oxazole-3-carboxylate is sourced from PubChem (CID 154461208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).