2-[[3-(8,8,8-trifluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid

C14H19F3N2O3 — CID 156537584

IUPAC2-[[3-(8,8,8-trifluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid
SMILESC=C(Cc1nc(CCCCCCCC(F)(F)F)no1)C(=O)O
InChIInChI=1S/C14H19F3N2O3/c1-10(13(20)21)9-12-18-11(19-22-12)7-5-3-2-4-6-8-14(15,16)17/h1-9H2,(H,20,21)
InChIKeyVUFZPBQQDZIKKH-UHFFFAOYSA-N
MW320.31 g/mol
LogP3.70
Rot. Bonds10

About 2-[[3-(8,8,8-trifluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid

2-[[3-(8,8,8-trifluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid (PubChem CID 156537584) has the molecular formula C14H19F3N2O3 and a molecular weight of 320.31 g/mol. Its IUPAC name is 2-[[3-(8,8,8-trifluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[[3-(8,8,8-trifluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid
PubChem CID156537584
Molecular FormulaC14H19F3N2O3
Molecular Weight320.31 g/mol
Exact Mass320.13
IUPAC Name2-[[3-(8,8,8-trifluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid
SMILESC=C(Cc1nc(CCCCCCCC(F)(F)F)no1)C(=O)O
InChIInChI=1S/C14H19F3N2O3/c1-10(13(20)21)9-12-18-11(19-22-12)7-5-3-2-4-6-8-14(15,16)17/h1-9H2,(H,20,21)
InChIKeyVUFZPBQQDZIKKH-UHFFFAOYSA-N
XLogP3.70
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.31
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(8,8,8-trifluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid?
The IUPAC name of 2-[[3-(8,8,8-trifluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid (CID 156537584) is 2-[[3-(8,8,8-trifluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[[3-(8,8,8-trifluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid?
The canonical SMILES for 2-[[3-(8,8,8-trifluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid is C=C(Cc1nc(CCCCCCCC(F)(F)F)no1)C(=O)O.
What is the InChIKey of 2-[[3-(8,8,8-trifluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid?
The InChIKey is VUFZPBQQDZIKKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2O3/c1-10(13(20)21)9-12-18-11(19-22-12)7-5-3-2-4-6-8-14(15,16)17/h1-9H2,(H,20,21).
What are the key properties of 2-[[3-(8,8,8-trifluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid?
2-[[3-(8,8,8-trifluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid has a molecular weight of 320.31 g/mol, XLogP of 3.70, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(8,8,8-trifluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid is sourced from PubChem (CID 156537584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).