3-[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]prop-2-enoic acid

C6H4F2N2O3 — CID 174048236

IUPAC3-[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1nc(C(F)F)no1
InChIInChI=1S/C6H4F2N2O3/c7-5(8)6-9-3(13-10-6)1-2-4(11)12/h1-2,5H,(H,11,12)
InChIKeyCIBRHECSOLCIAD-UHFFFAOYSA-N
MW190.11 g/mol
LogP1.11
Rot. Bonds3

About 3-[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]prop-2-enoic acid

3-[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]prop-2-enoic acid (PubChem CID 174048236) has the molecular formula C6H4F2N2O3 and a molecular weight of 190.11 g/mol. Its IUPAC name is 3-[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]prop-2-enoic acid
PubChem CID174048236
Molecular FormulaC6H4F2N2O3
Molecular Weight190.11 g/mol
Exact Mass190.02
IUPAC Name3-[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1nc(C(F)F)no1
InChIInChI=1S/C6H4F2N2O3/c7-5(8)6-9-3(13-10-6)1-2-4(11)12/h1-2,5H,(H,11,12)
InChIKeyCIBRHECSOLCIAD-UHFFFAOYSA-N
XLogP1.11
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.11
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enoic acid
CID 83764682
3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enoic acid
CID 131261246
3-[3-[(1R,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-5-yl]prop-2-enoic acid
CID 174048450
3-(difluoromethyl)-5-[(E)-2-(4,5-dimethyl-1H-imidazol-2-yl)ethenyl]-1,2,4-oxadiazole
CID 167800272
3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)prop-2-enoic acid
CID 71865920
(E)-3-(4-methyl-1,3-oxazol-2-yl)prop-2-enoic acid
CID 75444248
3-(difluoromethyl)-5-propan-2-yl-1,2,4-oxadiazole;ethane
CID 177328062
3-(3-chloro-1,2-oxazol-5-yl)prop-2-enoic acid
CID 54306961
3-(2,6-difluoro-3-pyridinyl)prop-2-enoic acid
CID 169460349
(E)-3-(2,6-difluoro-3-pyridinyl)prop-2-enoic acid
CID 134227179
(E)-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 80503569
3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 162787615

Frequently Asked Questions

What is the IUPAC name of 3-[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]prop-2-enoic acid?
The IUPAC name of 3-[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]prop-2-enoic acid (CID 174048236) is 3-[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]prop-2-enoic acid?
The canonical SMILES for 3-[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]prop-2-enoic acid is O=C(O)C=Cc1nc(C(F)F)no1.
What is the InChIKey of 3-[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]prop-2-enoic acid?
The InChIKey is CIBRHECSOLCIAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F2N2O3/c7-5(8)6-9-3(13-10-6)1-2-4(11)12/h1-2,5H,(H,11,12).
What are the key properties of 3-[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]prop-2-enoic acid?
3-[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]prop-2-enoic acid has a molecular weight of 190.11 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 174048236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).