methyl 4-(1,2,2-trifluoroethyl)-1,2,5-oxadiazole-3-carboxylate

C6H5F3N2O3 — CID 175584309

IUPACmethyl 4-(1,2,2-trifluoroethyl)-1,2,5-oxadiazole-3-carboxylate
SMILESCOC(=O)c1nonc1C(F)C(F)F
InChIInChI=1S/C6H5F3N2O3/c1-13-6(12)4-3(10-14-11-4)2(7)5(8)9/h2,5H,1H3
InChIKeyBNIFHPPHZRTHCO-UHFFFAOYSA-N
MW210.11 g/mol
LogP1.13
Rot. Bonds3

About methyl 4-(1,2,2-trifluoroethyl)-1,2,5-oxadiazole-3-carboxylate

methyl 4-(1,2,2-trifluoroethyl)-1,2,5-oxadiazole-3-carboxylate (PubChem CID 175584309) has the molecular formula C6H5F3N2O3 and a molecular weight of 210.11 g/mol. Its IUPAC name is methyl 4-(1,2,2-trifluoroethyl)-1,2,5-oxadiazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(1,2,2-trifluoroethyl)-1,2,5-oxadiazole-3-carboxylate
PubChem CID175584309
Molecular FormulaC6H5F3N2O3
Molecular Weight210.11 g/mol
Exact Mass210.03
IUPAC Namemethyl 4-(1,2,2-trifluoroethyl)-1,2,5-oxadiazole-3-carboxylate
SMILESCOC(=O)c1nonc1C(F)C(F)F
InChIInChI=1S/C6H5F3N2O3/c1-13-6(12)4-3(10-14-11-4)2(7)5(8)9/h2,5H,1H3
InChIKeyBNIFHPPHZRTHCO-UHFFFAOYSA-N
XLogP1.13
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.11
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-Ethyl-1,2,5-oxadiazole-3-carboxylic acid
CID 83913984
4-(2,2,2-Trifluoroethyl)-1,2,5-oxadiazole-3-carboxylic acid
CID 154984063
Ethyl 4-(2,2,2-trifluoroethyl)-1,2,5-oxadiazole-3-carboxylate
CID 154987811
Propyl 4-(1,1-difluoroethyl)-1,2,5-oxadiazole-3-carboxylate
CID 154987812
Ethyl 4-(difluoromethyl)-1,2,5-oxadiazole-3-carboxylate
CID 156785282
Ethyl 4-(2,2-difluoropropyl)-1,2,5-oxadiazole-3-carboxylate
CID 164121561
Ethyl 4-(1,1-difluoroethyl)-1,2,5-oxadiazole-3-carboxylate
CID 168174375
Methyl 4-(2,2,2-trifluoroethyl)-1,2,5-oxadiazole-3-carboxylate
CID 168174483
1-[4-(Difluoromethoxymethyl)-1,2,5-oxadiazol-3-yl]ethanone
CID 168378452
Fluoro 4-propan-2-yl-1,2,5-oxadiazole-3-carboxylate
CID 169843965
1-[4-(Trifluoromethoxymethyl)-1,2,5-oxadiazol-3-yl]ethanone
CID 170024181
Ethyl 4-(1,2,2-trifluoroethyl)-1,2,5-oxadiazole-3-carboxylate
CID 175482261

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1,2,2-trifluoroethyl)-1,2,5-oxadiazole-3-carboxylate?
The IUPAC name of methyl 4-(1,2,2-trifluoroethyl)-1,2,5-oxadiazole-3-carboxylate (CID 175584309) is methyl 4-(1,2,2-trifluoroethyl)-1,2,5-oxadiazole-3-carboxylate.
What is the SMILES notation for methyl 4-(1,2,2-trifluoroethyl)-1,2,5-oxadiazole-3-carboxylate?
The canonical SMILES for methyl 4-(1,2,2-trifluoroethyl)-1,2,5-oxadiazole-3-carboxylate is COC(=O)c1nonc1C(F)C(F)F.
What is the InChIKey of methyl 4-(1,2,2-trifluoroethyl)-1,2,5-oxadiazole-3-carboxylate?
The InChIKey is BNIFHPPHZRTHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3N2O3/c1-13-6(12)4-3(10-14-11-4)2(7)5(8)9/h2,5H,1H3.
What are the key properties of methyl 4-(1,2,2-trifluoroethyl)-1,2,5-oxadiazole-3-carboxylate?
methyl 4-(1,2,2-trifluoroethyl)-1,2,5-oxadiazole-3-carboxylate has a molecular weight of 210.11 g/mol, XLogP of 1.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1,2,2-trifluoroethyl)-1,2,5-oxadiazole-3-carboxylate is sourced from PubChem (CID 175584309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).