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

C6H5F3N2O3 — CID 174354916

IUPAC4-(3,3,3-trifluoropropyl)-1,2,5-oxadiazole-3-carboxylic acid
SMILESO=C(O)c1nonc1CCC(F)(F)F
InChIInChI=1S/C6H5F3N2O3/c7-6(8,9)2-1-3-4(5(12)13)11-14-10-3/h1-2H2,(H,12,13)
InChIKeyKZOHJUHAAVEFDP-UHFFFAOYSA-N
MW210.11 g/mol
LogP1.26
Rot. Bonds3

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

4-(3,3,3-trifluoropropyl)-1,2,5-oxadiazole-3-carboxylic acid (PubChem CID 174354916) has the molecular formula C6H5F3N2O3 and a molecular weight of 210.11 g/mol. Its IUPAC name is 4-(3,3,3-trifluoropropyl)-1,2,5-oxadiazole-3-carboxylic acid.

Molecular Properties

Compound Name4-(3,3,3-trifluoropropyl)-1,2,5-oxadiazole-3-carboxylic acid
PubChem CID174354916
Molecular FormulaC6H5F3N2O3
Molecular Weight210.11 g/mol
Exact Mass210.03
IUPAC Name4-(3,3,3-trifluoropropyl)-1,2,5-oxadiazole-3-carboxylic acid
SMILESO=C(O)c1nonc1CCC(F)(F)F
InChIInChI=1S/C6H5F3N2O3/c7-6(8,9)2-1-3-4(5(12)13)11-14-10-3/h1-2H2,(H,12,13)
InChIKeyKZOHJUHAAVEFDP-UHFFFAOYSA-N
XLogP1.26
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.11
LogP ≤ 51.26
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-(3-Aminopropyl)-1,2,5-oxadiazole-3-carboxylic acid
CID 379410
4-(2,2,2-Trifluoroethyl)-1,2,5-oxadiazole-3-carboxylic acid
CID 154984063
Ethyl 4-(2,2-difluoropropyl)-1,2,5-oxadiazole-3-carboxylate
CID 164121561
4-(2,2-Difluorocyclopropyl)-1,2,5-oxadiazole-3-carboxylic acid
CID 172271112
4-(1,2,2-Trifluoroethyl)-1,2,5-oxadiazole-3-carboxylic acid
CID 175584208
Ethyl 4-(3,3,3-trifluoropropyl)-1,2,5-oxadiazole-3-carboxylate
CID 176062817
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
4-[(1R)-2,2-difluorocyclopropyl]-1,2,5-oxadiazole-3-carboxylic acid
CID 176078392
4-(1,1-Difluoroethyl)-1,2,5-oxadiazole-3-carboxylic acid
CID 177343422
4-(2-Carboxyethyl)furazan-3-carboxylic acid
CID 82405967

Frequently Asked Questions

What is the IUPAC name of 4-(3,3,3-trifluoropropyl)-1,2,5-oxadiazole-3-carboxylic acid?
The IUPAC name of 4-(3,3,3-trifluoropropyl)-1,2,5-oxadiazole-3-carboxylic acid (CID 174354916) is 4-(3,3,3-trifluoropropyl)-1,2,5-oxadiazole-3-carboxylic acid.
What is the SMILES notation for 4-(3,3,3-trifluoropropyl)-1,2,5-oxadiazole-3-carboxylic acid?
The canonical SMILES for 4-(3,3,3-trifluoropropyl)-1,2,5-oxadiazole-3-carboxylic acid is O=C(O)c1nonc1CCC(F)(F)F.
What is the InChIKey of 4-(3,3,3-trifluoropropyl)-1,2,5-oxadiazole-3-carboxylic acid?
The InChIKey is KZOHJUHAAVEFDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3N2O3/c7-6(8,9)2-1-3-4(5(12)13)11-14-10-3/h1-2H2,(H,12,13).
What are the key properties of 4-(3,3,3-trifluoropropyl)-1,2,5-oxadiazole-3-carboxylic acid?
4-(3,3,3-trifluoropropyl)-1,2,5-oxadiazole-3-carboxylic acid has a molecular weight of 210.11 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3,3-trifluoropropyl)-1,2,5-oxadiazole-3-carboxylic acid is sourced from PubChem (CID 174354916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).