2-[[3-(7,7,8-trifluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid

C14H19F3N2O3 — CID 156537672

IUPAC2-[[3-(7,7,8-trifluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid
SMILESC=C(Cc1nc(CCCCCCC(F)(F)CF)no1)C(=O)O
InChIInChI=1S/C14H19F3N2O3/c1-10(13(20)21)8-12-18-11(19-22-12)6-4-2-3-5-7-14(16,17)9-15/h1-9H2,(H,20,21)
InChIKeyXBSUGBPIFXAIAX-UHFFFAOYSA-N
MW320.31 g/mol
LogP3.35
Rot. Bonds11

About 2-[[3-(7,7,8-trifluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid

2-[[3-(7,7,8-trifluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid (PubChem CID 156537672) has the molecular formula C14H19F3N2O3 and a molecular weight of 320.31 g/mol. Its IUPAC name is 2-[[3-(7,7,8-trifluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[[3-(7,7,8-trifluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid
PubChem CID156537672
Molecular FormulaC14H19F3N2O3
Molecular Weight320.31 g/mol
Exact Mass320.13
IUPAC Name2-[[3-(7,7,8-trifluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid
SMILESC=C(Cc1nc(CCCCCCC(F)(F)CF)no1)C(=O)O
InChIInChI=1S/C14H19F3N2O3/c1-10(13(20)21)8-12-18-11(19-22-12)6-4-2-3-5-7-14(16,17)9-15/h1-9H2,(H,20,21)
InChIKeyXBSUGBPIFXAIAX-UHFFFAOYSA-N
XLogP3.35
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.31
LogP ≤ 53.35
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-(7,7,8-trifluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid?
The IUPAC name of 2-[[3-(7,7,8-trifluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid (CID 156537672) is 2-[[3-(7,7,8-trifluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[[3-(7,7,8-trifluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid?
The canonical SMILES for 2-[[3-(7,7,8-trifluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid is C=C(Cc1nc(CCCCCCC(F)(F)CF)no1)C(=O)O.
What is the InChIKey of 2-[[3-(7,7,8-trifluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid?
The InChIKey is XBSUGBPIFXAIAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2O3/c1-10(13(20)21)8-12-18-11(19-22-12)6-4-2-3-5-7-14(16,17)9-15/h1-9H2,(H,20,21).
What are the key properties of 2-[[3-(7,7,8-trifluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid?
2-[[3-(7,7,8-trifluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid has a molecular weight of 320.31 g/mol, XLogP of 3.35, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(7,7,8-trifluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid is sourced from PubChem (CID 156537672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).