4-(2,2,2-trifluoroethyl)-1,2,5-oxadiazole-3-carboxylic acid

C5H3F3N2O3 — CID 154984063

IUPAC4-(2,2,2-trifluoroethyl)-1,2,5-oxadiazole-3-carboxylic acid
SMILESO=C(O)c1nonc1CC(F)(F)F
InChIInChI=1S/C5H3F3N2O3/c6-5(7,8)1-2-3(4(11)12)10-13-9-2/h1H2,(H,11,12)
InChIKeyQNRMSPFBECYBOT-UHFFFAOYSA-N
MW196.08 g/mol
LogP0.87
Rot. Bonds2

About 4-(2,2,2-trifluoroethyl)-1,2,5-oxadiazole-3-carboxylic acid

4-(2,2,2-trifluoroethyl)-1,2,5-oxadiazole-3-carboxylic acid (PubChem CID 154984063) has the molecular formula C5H3F3N2O3 and a molecular weight of 196.08 g/mol. Its IUPAC name is 4-(2,2,2-trifluoroethyl)-1,2,5-oxadiazole-3-carboxylic acid.

Molecular Properties

Compound Name4-(2,2,2-trifluoroethyl)-1,2,5-oxadiazole-3-carboxylic acid
PubChem CID154984063
Molecular FormulaC5H3F3N2O3
Molecular Weight196.08 g/mol
Exact Mass196.01
IUPAC Name4-(2,2,2-trifluoroethyl)-1,2,5-oxadiazole-3-carboxylic acid
SMILESO=C(O)c1nonc1CC(F)(F)F
InChIInChI=1S/C5H3F3N2O3/c6-5(7,8)1-2-3(4(11)12)10-13-9-2/h1H2,(H,11,12)
InChIKeyQNRMSPFBECYBOT-UHFFFAOYSA-N
XLogP0.87
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.08
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-Ethyl-1,2,5-oxadiazole-3-carboxylic acid
CID 83913984
4-(Difluoromethyl)-1,2,5-oxadiazole-3-carboxylic acid
CID 154984127
Ethyl 4-(2,2,2-trifluoroethyl)-1,2,5-oxadiazole-3-carboxylate
CID 154987811
Methyl 4-(2,2,2-trifluoroethyl)-1,2,5-oxadiazole-3-carboxylate
CID 168174483
Fluoro 4-propan-2-yl-1,2,5-oxadiazole-3-carboxylate
CID 169843965
4-(2,2-Difluorocyclopropyl)-1,2,5-oxadiazole-3-carboxylic acid
CID 172271112
4-(3,3,3-Trifluoropropyl)-1,2,5-oxadiazole-3-carboxylic acid
CID 174354916
Ethyl 4-(1,2,2-trifluoroethyl)-1,2,5-oxadiazole-3-carboxylate
CID 175482261
4-(1,2,2-Trifluoroethyl)-1,2,5-oxadiazole-3-carboxylic acid
CID 175584208
Methyl 4-(1,2,2-trifluoroethyl)-1,2,5-oxadiazole-3-carboxylate
CID 175584309
5-Oxido-4-(3,3,3-trifluoropropyl)-1,2,5-oxadiazol-5-ium-3-carboxylic acid
CID 176062843
4-(3-Fluoropropyl)-1,2,5-oxadiazole-3-carboxylic acid
CID 176076286

Frequently Asked Questions

What is the IUPAC name of 4-(2,2,2-trifluoroethyl)-1,2,5-oxadiazole-3-carboxylic acid?
The IUPAC name of 4-(2,2,2-trifluoroethyl)-1,2,5-oxadiazole-3-carboxylic acid (CID 154984063) is 4-(2,2,2-trifluoroethyl)-1,2,5-oxadiazole-3-carboxylic acid.
What is the SMILES notation for 4-(2,2,2-trifluoroethyl)-1,2,5-oxadiazole-3-carboxylic acid?
The canonical SMILES for 4-(2,2,2-trifluoroethyl)-1,2,5-oxadiazole-3-carboxylic acid is O=C(O)c1nonc1CC(F)(F)F.
What is the InChIKey of 4-(2,2,2-trifluoroethyl)-1,2,5-oxadiazole-3-carboxylic acid?
The InChIKey is QNRMSPFBECYBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3F3N2O3/c6-5(7,8)1-2-3(4(11)12)10-13-9-2/h1H2,(H,11,12).
What are the key properties of 4-(2,2,2-trifluoroethyl)-1,2,5-oxadiazole-3-carboxylic acid?
4-(2,2,2-trifluoroethyl)-1,2,5-oxadiazole-3-carboxylic acid has a molecular weight of 196.08 g/mol, XLogP of 0.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,2-trifluoroethyl)-1,2,5-oxadiazole-3-carboxylic acid is sourced from PubChem (CID 154984063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).