2-[[3-(9,9,9-trifluorononyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid

C15H21F3N2O3 — CID 156799941

IUPAC2-[[3-(9,9,9-trifluorononyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid
SMILESC=C(Cc1nc(CCCCCCCCC(F)(F)F)no1)C(=O)O
InChIInChI=1S/C15H21F3N2O3/c1-11(14(21)22)10-13-19-12(20-23-13)8-6-4-2-3-5-7-9-15(16,17)18/h1-10H2,(H,21,22)
InChIKeyVWNSIAGXOAUZHR-UHFFFAOYSA-N
MW334.34 g/mol
LogP4.09
Rot. Bonds11

About 2-[[3-(9,9,9-trifluorononyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid

2-[[3-(9,9,9-trifluorononyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid (PubChem CID 156799941) has the molecular formula C15H21F3N2O3 and a molecular weight of 334.34 g/mol. Its IUPAC name is 2-[[3-(9,9,9-trifluorononyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[[3-(9,9,9-trifluorononyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid
PubChem CID156799941
Molecular FormulaC15H21F3N2O3
Molecular Weight334.34 g/mol
Exact Mass334.15
IUPAC Name2-[[3-(9,9,9-trifluorononyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid
SMILESC=C(Cc1nc(CCCCCCCCC(F)(F)F)no1)C(=O)O
InChIInChI=1S/C15H21F3N2O3/c1-11(14(21)22)10-13-19-12(20-23-13)8-6-4-2-3-5-7-9-15(16,17)18/h1-10H2,(H,21,22)
InChIKeyVWNSIAGXOAUZHR-UHFFFAOYSA-N
XLogP4.09
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 54.09
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'}

Analyze 2-[[3-(9,9,9-trifluorononyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid with MolForge

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Related Compounds

2-[[3-(8,8,8-Trifluorooctan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid
CID 156537547
2-[[3-(8,8,8-Trifluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid
CID 156537584
Tert-butyl 2-[[3-(7,7,8,8,8-pentafluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate
CID 156537617
2-[[3-(7,7,8-Trifluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid
CID 156537672
Tert-butyl 2-[[3-(8,8-difluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate
CID 156537691
Tert-butyl 2-[[3-(9,9,9-trifluorononyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate
CID 156538046
2-[[3-(7,7,8,8,8-Pentafluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid
CID 156545621
2-[[5-(1,1-Difluorooctyl)-1,2,4-oxadiazol-3-yl]methyl]prop-2-enoic acid
CID 156545736
2-[[3-(8,8-Difluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid
CID 156799880
2-[[3-(6,6,8,8,8-Pentafluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid
CID 156799911
Tert-butyl 2-[[3-(7,7-difluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate
CID 156799916
2-[[3-(1,1-Difluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid
CID 156799950

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(9,9,9-trifluorononyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid?
The IUPAC name of 2-[[3-(9,9,9-trifluorononyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid (CID 156799941) is 2-[[3-(9,9,9-trifluorononyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[[3-(9,9,9-trifluorononyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid?
The canonical SMILES for 2-[[3-(9,9,9-trifluorononyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid is C=C(Cc1nc(CCCCCCCCC(F)(F)F)no1)C(=O)O.
What is the InChIKey of 2-[[3-(9,9,9-trifluorononyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid?
The InChIKey is VWNSIAGXOAUZHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N2O3/c1-11(14(21)22)10-13-19-12(20-23-13)8-6-4-2-3-5-7-9-15(16,17)18/h1-10H2,(H,21,22).
What are the key properties of 2-[[3-(9,9,9-trifluorononyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid?
2-[[3-(9,9,9-trifluorononyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid has a molecular weight of 334.34 g/mol, XLogP of 4.09, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(9,9,9-trifluorononyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid is sourced from PubChem (CID 156799941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).